(9S,19S)-19-benzyl-20-methyl-7-oxa-13,17,20,24-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,22,24-hexaene-14,18,21-trione

C30H32N4O4 — CID 140666853

IUPAC(9S,19S)-19-benzyl-20-methyl-7-oxa-13,17,20,24-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,22,24-hexaene-14,18,21-trione
SMILESCN1C(=O)c2cncc(c2)-c2cccc(c2)OCC2CCCN2C(=O)CCNC(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C30H32N4O4/c1-33-27(15-21-7-3-2-4-8-21)29(36)32-13-12-28(35)34-14-6-10-25(34)20-38-26-11-5-9-22(17-26)23-16-24(30(33)37)19-31-18-23/h2-5,7-9,11,16-19,25,27H,6,10,12-15,20H2,1H3,(H,32,36)/t25?,27-/m0/s1
InChIKeyFZMCRPBUSCNAJP-GPNIZQGCSA-N
MW512.61 g/mol
LogP3.32
Rot. Bonds2

About (9S,19S)-19-benzyl-20-methyl-7-oxa-13,17,20,24-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,22,24-hexaene-14,18,21-trione

(9S,19S)-19-benzyl-20-methyl-7-oxa-13,17,20,24-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,22,24-hexaene-14,18,21-trione (PubChem CID 140666853) has the molecular formula C30H32N4O4 and a molecular weight of 512.61 g/mol. Its IUPAC name is (9S,19S)-19-benzyl-20-methyl-7-oxa-13,17,20,24-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,22,24-hexaene-14,18,21-trione.

Molecular Properties

Compound Name(9S,19S)-19-benzyl-20-methyl-7-oxa-13,17,20,24-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,22,24-hexaene-14,18,21-trione
PubChem CID140666853
Molecular FormulaC30H32N4O4
Molecular Weight512.61 g/mol
Exact Mass512.24
IUPAC Name(9S,19S)-19-benzyl-20-methyl-7-oxa-13,17,20,24-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,22,24-hexaene-14,18,21-trione
SMILESCN1C(=O)c2cncc(c2)-c2cccc(c2)OCC2CCCN2C(=O)CCNC(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C30H32N4O4/c1-33-27(15-21-7-3-2-4-8-21)29(36)32-13-12-28(35)34-14-6-10-25(34)20-38-26-11-5-9-22(17-26)23-16-24(30(33)37)19-31-18-23/h2-5,7-9,11,16-19,25,27H,6,10,12-15,20H2,1H3,(H,32,36)/t25?,27-/m0/s1
InChIKeyFZMCRPBUSCNAJP-GPNIZQGCSA-N
XLogP3.32
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9S,19S)-19-benzyl-20-methyl-7-oxa-13,17,20,24-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,22,24-hexaene-14,18,21-trione with MolForge

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Related Compounds

(9S,16R)-16,17,20-trimethyl-7-oxa-13,17,20,24-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,22,24-hexaene-14,18,21-trione
CID 140666829
(9S,19R,22S)-16,19,20,22,23-pentamethyl-7-oxa-13,16,20,23,27-pentazatetracyclo[23.3.1.12,6.09,13]triaconta-1(29),2(30),3,5,25,27-hexaene-14,17,21,24-tetrone
CID 71744626
20-oxa-9,14-diazatetracyclo[19.3.1.02,7.014,18]pentacosa-1(25),2,4,6,21,23-hexaene-8,13-dione
CID 123157395
10-ethenyl-14-methyl-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-triene-9,15-dione
CID 123757288
(9S,11R)-11-amino-16-[(3-fluorophenyl)methyl]-7-oxa-13,16,19,23-tetrazatetracyclo[19.3.1.12,6.09,13]hexacosa-1(25),2(26),3,5,21,23-hexaene-14,20-dione
CID 71744559
2-[[(9S,14S)-9,15-dimethyl-11,16-dioxo-7-oxa-10,15-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-14-carbonyl]amino]acetic acid
CID 71744487
4-[(3-fluorophenyl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110088349
(3S)-4-[(3-fluorophenyl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 124966343
(3S,8aS)-3-benzyl-2-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 3082463
(9S,12S,15S)-12-benzyl-13-methyl-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide
CID 165378283
(8S,15S)-15-benzyl-21-methoxy-8,9-dimethyl-2-oxa-6,9,13,16-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-7,10,14,17-tetrone
CID 137341610
(5S)-5-benzyl-1-methylimidazolidine-2,4-dione
CID 165148051

Frequently Asked Questions

What is the IUPAC name of (9S,19S)-19-benzyl-20-methyl-7-oxa-13,17,20,24-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,22,24-hexaene-14,18,21-trione?
The IUPAC name of (9S,19S)-19-benzyl-20-methyl-7-oxa-13,17,20,24-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,22,24-hexaene-14,18,21-trione (CID 140666853) is (9S,19S)-19-benzyl-20-methyl-7-oxa-13,17,20,24-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,22,24-hexaene-14,18,21-trione.
What is the SMILES notation for (9S,19S)-19-benzyl-20-methyl-7-oxa-13,17,20,24-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,22,24-hexaene-14,18,21-trione?
The canonical SMILES for (9S,19S)-19-benzyl-20-methyl-7-oxa-13,17,20,24-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,22,24-hexaene-14,18,21-trione is CN1C(=O)c2cncc(c2)-c2cccc(c2)OCC2CCCN2C(=O)CCNC(=O)[C@@H]1Cc1ccccc1.
What is the InChIKey of (9S,19S)-19-benzyl-20-methyl-7-oxa-13,17,20,24-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,22,24-hexaene-14,18,21-trione?
The InChIKey is FZMCRPBUSCNAJP-GPNIZQGCSA-N. The full InChI is InChI=1S/C30H32N4O4/c1-33-27(15-21-7-3-2-4-8-21)29(36)32-13-12-28(35)34-14-6-10-25(34)20-38-26-11-5-9-22(17-26)23-16-24(30(33)37)19-31-18-23/h2-5,7-9,11,16-19,25,27H,6,10,12-15,20H2,1H3,(H,32,36)/t25?,27-/m0/s1.
What are the key properties of (9S,19S)-19-benzyl-20-methyl-7-oxa-13,17,20,24-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,22,24-hexaene-14,18,21-trione?
(9S,19S)-19-benzyl-20-methyl-7-oxa-13,17,20,24-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,22,24-hexaene-14,18,21-trione has a molecular weight of 512.61 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,19S)-19-benzyl-20-methyl-7-oxa-13,17,20,24-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,22,24-hexaene-14,18,21-trione is sourced from PubChem (CID 140666853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).