16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;15-methyl-4,5,11,14,15,18,24-heptazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione;14-methyl-4,5,10,13,14,17,23-heptazatetracyclo[17.3.1.12,5.012,16]tetracosa-1(23),2(24),3,12,15,19,21-heptaene-11,18-dione;16-methyl-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione

C78H87N27O8 — CID 158162979

IUPAC16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;15-methyl-4,5,11,14,15,18,24-heptazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione;14-methyl-4,5,10,13,14,17,23-heptazatetracyclo[17.3.1.12,5.012,16]tetracosa-1(23),2(24),3,12,15,19,21-heptaene-11,18-dione;16-methyl-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
SMILESCn1cc2c(n1)C(=O)NCCCCCCn1cc(cn1)-c1cccc(c1)C(=O)N2.Cn1cc2c(n1)C(=O)NCCCCCCn1cc(cn1)-c1cccc(n1)C(=O)N2.Cn1cc2c(n1)C(=O)NCCCCCn1cc(cn1)-c1cccc(n1)C(=O)N2.Cn1cc2c(n1)C(=O)NCCCCn1cc(cn1)-c1cccc(n1)C(=O)N2
InChIInChI=1S/C21H24N6O2.C20H23N7O2.C19H21N7O2.C18H19N7O2/c1-26-14-18-19(25-26)21(29)22-9-4-2-3-5-10-27-13-17(12-23-27)15-7-6-8-16(11-15)20(28)24-18;1-26-13-17-18(25-26)20(29)21-9-4-2-3-5-10-27-12-14(11-22-27)15-7-6-8-16(23-15)19(28)24-17;1-25-12-16-17(24-25)19(28)20-8-3-2-4-9-26-11-13(10-21-26)14-6-5-7-15(22-14)18(27)23-16;1-24-11-15-16(23-24)18(27)19-7-2-3-8-25-10-12(9-20-25)13-5-4-6-14(21-13)17(26)22-15/h6-8,11-14H,2-5,9-10H2,1H3,(H,22,29)(H,24,28);6-8,11-13H,2-5,9-10H2,1H3,(H,21,29)(H,24,28);5-7,10-12H,2-4,8-9H2,1H3,(H,20,28)(H,23,27);4-6,9-11H,2-3,7-8H2,1H3,(H,19,27)(H,22,26)
InChIKeyFWMUDVSIFXTWKQ-UHFFFAOYSA-N
MW1530.73 g/mol
LogP8.37
Rot. Bonds

About 16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;15-methyl-4,5,11,14,15,18,24-heptazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione;14-methyl-4,5,10,13,14,17,23-heptazatetracyclo[17.3.1.12,5.012,16]tetracosa-1(23),2(24),3,12,15,19,21-heptaene-11,18-dione;16-methyl-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione

16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;15-methyl-4,5,11,14,15,18,24-heptazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione;14-methyl-4,5,10,13,14,17,23-heptazatetracyclo[17.3.1.12,5.012,16]tetracosa-1(23),2(24),3,12,15,19,21-heptaene-11,18-dione;16-methyl-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione (PubChem CID 158162979) has the molecular formula C78H87N27O8 and a molecular weight of 1530.73 g/mol. Its IUPAC name is 16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;15-methyl-4,5,11,14,15,18,24-heptazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione;14-methyl-4,5,10,13,14,17,23-heptazatetracyclo[17.3.1.12,5.012,16]tetracosa-1(23),2(24),3,12,15,19,21-heptaene-11,18-dione;16-methyl-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione.

Molecular Properties

Compound Name16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;15-methyl-4,5,11,14,15,18,24-heptazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione;14-methyl-4,5,10,13,14,17,23-heptazatetracyclo[17.3.1.12,5.012,16]tetracosa-1(23),2(24),3,12,15,19,21-heptaene-11,18-dione;16-methyl-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
PubChem CID158162979
Molecular FormulaC78H87N27O8
Molecular Weight1530.73 g/mol
Exact Mass1529.72
IUPAC Name16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;15-methyl-4,5,11,14,15,18,24-heptazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione;14-methyl-4,5,10,13,14,17,23-heptazatetracyclo[17.3.1.12,5.012,16]tetracosa-1(23),2(24),3,12,15,19,21-heptaene-11,18-dione;16-methyl-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
SMILESCn1cc2c(n1)C(=O)NCCCCCCn1cc(cn1)-c1cccc(c1)C(=O)N2.Cn1cc2c(n1)C(=O)NCCCCCCn1cc(cn1)-c1cccc(n1)C(=O)N2.Cn1cc2c(n1)C(=O)NCCCCCn1cc(cn1)-c1cccc(n1)C(=O)N2.Cn1cc2c(n1)C(=O)NCCCCn1cc(cn1)-c1cccc(n1)C(=O)N2
InChIInChI=1S/C21H24N6O2.C20H23N7O2.C19H21N7O2.C18H19N7O2/c1-26-14-18-19(25-26)21(29)22-9-4-2-3-5-10-27-13-17(12-23-27)15-7-6-8-16(11-15)20(28)24-18;1-26-13-17-18(25-26)20(29)21-9-4-2-3-5-10-27-12-14(11-22-27)15-7-6-8-16(23-15)19(28)24-17;1-25-12-16-17(24-25)19(28)20-8-3-2-4-9-26-11-13(10-21-26)14-6-5-7-15(22-14)18(27)23-16;1-24-11-15-16(23-24)18(27)19-7-2-3-8-25-10-12(9-20-25)13-5-4-6-14(21-13)17(26)22-15/h6-8,11-14H,2-5,9-10H2,1H3,(H,22,29)(H,24,28);6-8,11-13H,2-5,9-10H2,1H3,(H,21,29)(H,24,28);5-7,10-12H,2-4,8-9H2,1H3,(H,20,28)(H,23,27);4-6,9-11H,2-3,7-8H2,1H3,(H,19,27)(H,22,26)
InChIKeyFWMUDVSIFXTWKQ-UHFFFAOYSA-N
XLogP8.37
TPSA414.03 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001530.73
LogP ≤ 58.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

Analyze 16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;15-methyl-4,5,11,14,15,18,24-heptazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione;14-methyl-4,5,10,13,14,17,23-heptazatetracyclo[17.3.1.12,5.012,16]tetracosa-1(23),2(24),3,12,15,19,21-heptaene-11,18-dione;16-methyl-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione with MolForge

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Related Compounds

N-[2-methyl-5-[[2-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]-3-pyridinyl]-6-(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 71283495
N-(5-(2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl)-2-methylpyridin-3-yl)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo(1,5-a)pyridine-3-carboxamide
CID 71283628
US9586948, Example 12
CID 117871750
3-amino-N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carboxamide
CID 91937648
N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-2-phenylpyrazolo[1,5-a]pyridine-6-carboxamide
CID 165415082
N1,N3-bis[5-[[5-[[5-[(3-amino-3-imino-propyl)carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]benzene-1,3-dicarboxamide
CID 16130103
N1,N3,N5-tris[5-[[5-[[5-[(3-amino-3-imino-propyl)carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]benzene-1,3,5-tricarboxamide
CID 16130110
US9796741, cmp No. 140
CID 118323600
US9586948, Example 24
CID 117871122
17-Methyl-6,14,17,18,21,24,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(27),2(29),3,8(28),9,11,15,18,23,25-decaene-5,13,20-trione
CID 122470010
17-Methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione
CID 122470030
14-Methyl-4,5,10,13,14,17,23-heptazatetracyclo[17.3.1.12,5.012,16]tetracosa-1(23),2(24),3,12,15,19,21-heptaene-11,18-dione
CID 122472074

Frequently Asked Questions

What is the IUPAC name of 16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;15-methyl-4,5,11,14,15,18,24-heptazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione;14-methyl-4,5,10,13,14,17,23-heptazatetracyclo[17.3.1.12,5.012,16]tetracosa-1(23),2(24),3,12,15,19,21-heptaene-11,18-dione;16-methyl-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?
The IUPAC name of 16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;15-methyl-4,5,11,14,15,18,24-heptazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione;14-methyl-4,5,10,13,14,17,23-heptazatetracyclo[17.3.1.12,5.012,16]tetracosa-1(23),2(24),3,12,15,19,21-heptaene-11,18-dione;16-methyl-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione (CID 158162979) is 16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;15-methyl-4,5,11,14,15,18,24-heptazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione;14-methyl-4,5,10,13,14,17,23-heptazatetracyclo[17.3.1.12,5.012,16]tetracosa-1(23),2(24),3,12,15,19,21-heptaene-11,18-dione;16-methyl-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione.
What is the SMILES notation for 16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;15-methyl-4,5,11,14,15,18,24-heptazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione;14-methyl-4,5,10,13,14,17,23-heptazatetracyclo[17.3.1.12,5.012,16]tetracosa-1(23),2(24),3,12,15,19,21-heptaene-11,18-dione;16-methyl-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?
The canonical SMILES for 16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;15-methyl-4,5,11,14,15,18,24-heptazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione;14-methyl-4,5,10,13,14,17,23-heptazatetracyclo[17.3.1.12,5.012,16]tetracosa-1(23),2(24),3,12,15,19,21-heptaene-11,18-dione;16-methyl-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione is Cn1cc2c(n1)C(=O)NCCCCCCn1cc(cn1)-c1cccc(c1)C(=O)N2.Cn1cc2c(n1)C(=O)NCCCCCCn1cc(cn1)-c1cccc(n1)C(=O)N2.Cn1cc2c(n1)C(=O)NCCCCCn1cc(cn1)-c1cccc(n1)C(=O)N2.Cn1cc2c(n1)C(=O)NCCCCn1cc(cn1)-c1cccc(n1)C(=O)N2.
What is the InChIKey of 16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;15-methyl-4,5,11,14,15,18,24-heptazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione;14-methyl-4,5,10,13,14,17,23-heptazatetracyclo[17.3.1.12,5.012,16]tetracosa-1(23),2(24),3,12,15,19,21-heptaene-11,18-dione;16-methyl-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?
The InChIKey is FWMUDVSIFXTWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2.C20H23N7O2.C19H21N7O2.C18H19N7O2/c1-26-14-18-19(25-26)21(29)22-9-4-2-3-5-10-27-13-17(12-23-27)15-7-6-8-16(11-15)20(28)24-18;1-26-13-17-18(25-26)20(29)21-9-4-2-3-5-10-27-12-14(11-22-27)15-7-6-8-16(23-15)19(28)24-17;1-25-12-16-17(24-25)19(28)20-8-3-2-4-9-26-11-13(10-21-26)14-6-5-7-15(22-14)18(27)23-16;1-24-11-15-16(23-24)18(27)19-7-2-3-8-25-10-12(9-20-25)13-5-4-6-14(21-13)17(26)22-15/h6-8,11-14H,2-5,9-10H2,1H3,(H,22,29)(H,24,28);6-8,11-13H,2-5,9-10H2,1H3,(H,21,29)(H,24,28);5-7,10-12H,2-4,8-9H2,1H3,(H,20,28)(H,23,27);4-6,9-11H,2-3,7-8H2,1H3,(H,19,27)(H,22,26).
What are the key properties of 16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;15-methyl-4,5,11,14,15,18,24-heptazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione;14-methyl-4,5,10,13,14,17,23-heptazatetracyclo[17.3.1.12,5.012,16]tetracosa-1(23),2(24),3,12,15,19,21-heptaene-11,18-dione;16-methyl-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?
16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;15-methyl-4,5,11,14,15,18,24-heptazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione;14-methyl-4,5,10,13,14,17,23-heptazatetracyclo[17.3.1.12,5.012,16]tetracosa-1(23),2(24),3,12,15,19,21-heptaene-11,18-dione;16-methyl-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione has a molecular weight of 1530.73 g/mol, XLogP of 8.37, 0 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;15-methyl-4,5,11,14,15,18,24-heptazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione;14-methyl-4,5,10,13,14,17,23-heptazatetracyclo[17.3.1.12,5.012,16]tetracosa-1(23),2(24),3,12,15,19,21-heptaene-11,18-dione;16-methyl-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione is sourced from PubChem (CID 158162979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).