3,11,18,22,27,29,30,35-octazaheptacyclo[23.5.2.12,5.112,16.120,24.04,9.028,31]pentatriaconta-1(31),2,4(9),5,7,20(33),21,23,25(32),26,28-undecaen-10-one

C27H26N8O — CID 155084083

IUPAC3,11,18,22,27,29,30,35-octazaheptacyclo[23.5.2.12,5.112,16.120,24.04,9.028,31]pentatriaconta-1(31),2,4(9),5,7,20(33),21,23,25(32),26,28-undecaen-10-one
SMILESO=C1NC2CCCC(CNCc3cncc(c3)-c3cnc4n[nH]c(c4c3)-c3nc4c1cccc4[nH]3)C2
InChIInChI=1S/C27H26N8O/c36-27-20-5-2-6-22-23(20)33-26(32-22)24-21-9-18(14-30-25(21)35-34-24)17-7-16(12-29-13-17)11-28-10-15-3-1-4-19(8-15)31-27/h2,5-7,9,12-15,19,28H,1,3-4,8,10-11H2,(H,31,36)(H,32,33)(H,30,34,35)
InChIKeyNXBOFEVRNJRMEL-UHFFFAOYSA-N
MW478.56 g/mol
LogP3.95
Rot. Bonds

About 3,11,18,22,27,29,30,35-octazaheptacyclo[23.5.2.12,5.112,16.120,24.04,9.028,31]pentatriaconta-1(31),2,4(9),5,7,20(33),21,23,25(32),26,28-undecaen-10-one

3,11,18,22,27,29,30,35-octazaheptacyclo[23.5.2.12,5.112,16.120,24.04,9.028,31]pentatriaconta-1(31),2,4(9),5,7,20(33),21,23,25(32),26,28-undecaen-10-one (PubChem CID 155084083) has the molecular formula C27H26N8O and a molecular weight of 478.56 g/mol. Its IUPAC name is 3,11,18,22,27,29,30,35-octazaheptacyclo[23.5.2.12,5.112,16.120,24.04,9.028,31]pentatriaconta-1(31),2,4(9),5,7,20(33),21,23,25(32),26,28-undecaen-10-one.

Molecular Properties

Compound Name3,11,18,22,27,29,30,35-octazaheptacyclo[23.5.2.12,5.112,16.120,24.04,9.028,31]pentatriaconta-1(31),2,4(9),5,7,20(33),21,23,25(32),26,28-undecaen-10-one
PubChem CID155084083
Molecular FormulaC27H26N8O
Molecular Weight478.56 g/mol
Exact Mass478.22
IUPAC Name3,11,18,22,27,29,30,35-octazaheptacyclo[23.5.2.12,5.112,16.120,24.04,9.028,31]pentatriaconta-1(31),2,4(9),5,7,20(33),21,23,25(32),26,28-undecaen-10-one
SMILESO=C1NC2CCCC(CNCc3cncc(c3)-c3cnc4n[nH]c(c4c3)-c3nc4c1cccc4[nH]3)C2
InChIInChI=1S/C27H26N8O/c36-27-20-5-2-6-22-23(20)33-26(32-22)24-21-9-18(14-30-25(21)35-34-24)17-7-16(12-29-13-17)11-28-10-15-3-1-4-19(8-15)31-27/h2,5-7,9,12-15,19,28H,1,3-4,8,10-11H2,(H,31,36)(H,32,33)(H,30,34,35)
InChIKeyNXBOFEVRNJRMEL-UHFFFAOYSA-N
XLogP3.95
TPSA124.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3,11,18,22,27,29,30,35-octazaheptacyclo[23.5.2.12,5.112,16.120,24.04,9.028,31]pentatriaconta-1(31),2,4(9),5,7,20(33),21,23,25(32),26,28-undecaen-10-one with MolForge

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Related Compounds

(S)-(1-methylpiperidin-4-yl)-[[5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol
CID 137257170
3,19,22,26,29,30,35-heptazaheptacyclo[23.5.2.12,5.110,14.120,24.04,9.028,31]pentatriaconta-1(30),2,4(9),5,7,10,12,14(34),20,22,24(33),25,27,31-tetradecaen-18-one;3,19,22,27,29,30,35-heptazaheptacyclo[23.5.2.12,5.110,14.120,24.04,9.028,31]pentatriaconta-1(31),2,4(9),5,7,10,12,14(34),20,22,24(33),25(32),26,28-tetradecaen-18-one;bis(3,19,22,29,30,35-hexazaheptacyclo[23.5.2.12,5.110,14.120,24.04,9.028,31]pentatriaconta-1(30),2,4(9),5,7,10,12,14(34),20,22,24(33),25(32),26,28(31)-tetradecaen-18-one)
CID 159701621
3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyrazolo[3,4-b]pyridine
CID 145038274
1-cyclopentyl-N-[[5-[3-[4-(5-ethylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine
CID 139418250
cyclobutyl-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol
CID 137246346
5-(5-fluoro-3-pyridinyl)-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine
CID 145038352
N-[5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide
CID 137143286
2,2-dimethyl-1-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol
CID 137246396
N-[5-[3-[4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide
CID 136944797
N-[5-[3-[4-(3-ethylphenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide
CID 137155365
1-[[5-[3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-2,2-dimethylpropan-1-ol
CID 137246374
N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide;N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide;N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide;N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide;N-[[5-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
CID 160659522

Frequently Asked Questions

What is the IUPAC name of 3,11,18,22,27,29,30,35-octazaheptacyclo[23.5.2.12,5.112,16.120,24.04,9.028,31]pentatriaconta-1(31),2,4(9),5,7,20(33),21,23,25(32),26,28-undecaen-10-one?
The IUPAC name of 3,11,18,22,27,29,30,35-octazaheptacyclo[23.5.2.12,5.112,16.120,24.04,9.028,31]pentatriaconta-1(31),2,4(9),5,7,20(33),21,23,25(32),26,28-undecaen-10-one (CID 155084083) is 3,11,18,22,27,29,30,35-octazaheptacyclo[23.5.2.12,5.112,16.120,24.04,9.028,31]pentatriaconta-1(31),2,4(9),5,7,20(33),21,23,25(32),26,28-undecaen-10-one.
What is the SMILES notation for 3,11,18,22,27,29,30,35-octazaheptacyclo[23.5.2.12,5.112,16.120,24.04,9.028,31]pentatriaconta-1(31),2,4(9),5,7,20(33),21,23,25(32),26,28-undecaen-10-one?
The canonical SMILES for 3,11,18,22,27,29,30,35-octazaheptacyclo[23.5.2.12,5.112,16.120,24.04,9.028,31]pentatriaconta-1(31),2,4(9),5,7,20(33),21,23,25(32),26,28-undecaen-10-one is O=C1NC2CCCC(CNCc3cncc(c3)-c3cnc4n[nH]c(c4c3)-c3nc4c1cccc4[nH]3)C2.
What is the InChIKey of 3,11,18,22,27,29,30,35-octazaheptacyclo[23.5.2.12,5.112,16.120,24.04,9.028,31]pentatriaconta-1(31),2,4(9),5,7,20(33),21,23,25(32),26,28-undecaen-10-one?
The InChIKey is NXBOFEVRNJRMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8O/c36-27-20-5-2-6-22-23(20)33-26(32-22)24-21-9-18(14-30-25(21)35-34-24)17-7-16(12-29-13-17)11-28-10-15-3-1-4-19(8-15)31-27/h2,5-7,9,12-15,19,28H,1,3-4,8,10-11H2,(H,31,36)(H,32,33)(H,30,34,35).
What are the key properties of 3,11,18,22,27,29,30,35-octazaheptacyclo[23.5.2.12,5.112,16.120,24.04,9.028,31]pentatriaconta-1(31),2,4(9),5,7,20(33),21,23,25(32),26,28-undecaen-10-one?
3,11,18,22,27,29,30,35-octazaheptacyclo[23.5.2.12,5.112,16.120,24.04,9.028,31]pentatriaconta-1(31),2,4(9),5,7,20(33),21,23,25(32),26,28-undecaen-10-one has a molecular weight of 478.56 g/mol, XLogP of 3.95, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11,18,22,27,29,30,35-octazaheptacyclo[23.5.2.12,5.112,16.120,24.04,9.028,31]pentatriaconta-1(31),2,4(9),5,7,20(33),21,23,25(32),26,28-undecaen-10-one is sourced from PubChem (CID 155084083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).