3,18,21,25,28,29,34-heptazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24,26,30-tetradecaen-17-one

C27H19N7O — CID 153295764

IUPAC3,18,21,25,28,29,34-heptazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24,26,30-tetradecaen-17-one
SMILESO=C1CCc2cccc(c2)-c2cccc3[nH]c(nc23)-c2n[nH]c3cnc(cc23)-c2cncc(c2)N1
InChIInChI=1S/C27H19N7O/c35-24-8-7-15-3-1-4-16(9-15)19-5-2-6-21-25(19)32-27(31-21)26-20-11-22(29-14-23(20)33-34-26)17-10-18(30-24)13-28-12-17/h1-6,9-14H,7-8H2,(H,30,35)(H,31,32)(H,33,34)
InChIKeyWWEJNRUKFYYOGK-UHFFFAOYSA-N
MW457.50 g/mol
LogP5.11
Rot. Bonds

About 3,18,21,25,28,29,34-heptazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24,26,30-tetradecaen-17-one

3,18,21,25,28,29,34-heptazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24,26,30-tetradecaen-17-one (PubChem CID 153295764) has the molecular formula C27H19N7O and a molecular weight of 457.50 g/mol. Its IUPAC name is 3,18,21,25,28,29,34-heptazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24,26,30-tetradecaen-17-one.

Molecular Properties

Compound Name3,18,21,25,28,29,34-heptazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24,26,30-tetradecaen-17-one
PubChem CID153295764
Molecular FormulaC27H19N7O
Molecular Weight457.50 g/mol
Exact Mass457.17
IUPAC Name3,18,21,25,28,29,34-heptazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24,26,30-tetradecaen-17-one
SMILESO=C1CCc2cccc(c2)-c2cccc3[nH]c(nc23)-c2n[nH]c3cnc(cc23)-c2cncc(c2)N1
InChIInChI=1S/C27H19N7O/c35-24-8-7-15-3-1-4-16(9-15)19-5-2-6-21-25(19)32-27(31-21)26-20-11-22(29-14-23(20)33-34-26)17-10-18(30-24)13-28-12-17/h1-6,9-14H,7-8H2,(H,30,35)(H,31,32)(H,33,34)
InChIKeyWWEJNRUKFYYOGK-UHFFFAOYSA-N
XLogP5.11
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.50
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3,18,21,25,28,29,34-heptazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24,26,30-tetradecaen-17-one with MolForge

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Related Compounds

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-fluoro-5-[2-(5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-benzimidazol-4-yl]phenol
CID 136943288
3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridine
CID 136942394
N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide
CID 137057368
3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
CID 137057364
16-methyl-3,16,20,27,28,33-hexazaheptacyclo[21.5.2.12,5.110,14.118,22.04,9.026,29]tritriaconta-1(28),2,4(9),5,7,10,12,14(32),18(31),19,21,23(30),24,26(29)-tetradecaene
CID 153295741
3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine
CID 136946170
5-(1H-pyrazol-4-yl)-3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine
CID 136942954
2-(dimethylamino)-N-[5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide
CID 136943378
2-methyl-1-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol
CID 137291843
3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
CID 137057302
N,N-dimethyl-1-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methanamine
CID 137057382

Frequently Asked Questions

What is the IUPAC name of 3,18,21,25,28,29,34-heptazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24,26,30-tetradecaen-17-one?
The IUPAC name of 3,18,21,25,28,29,34-heptazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24,26,30-tetradecaen-17-one (CID 153295764) is 3,18,21,25,28,29,34-heptazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24,26,30-tetradecaen-17-one.
What is the SMILES notation for 3,18,21,25,28,29,34-heptazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24,26,30-tetradecaen-17-one?
The canonical SMILES for 3,18,21,25,28,29,34-heptazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24,26,30-tetradecaen-17-one is O=C1CCc2cccc(c2)-c2cccc3[nH]c(nc23)-c2n[nH]c3cnc(cc23)-c2cncc(c2)N1.
What is the InChIKey of 3,18,21,25,28,29,34-heptazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24,26,30-tetradecaen-17-one?
The InChIKey is WWEJNRUKFYYOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N7O/c35-24-8-7-15-3-1-4-16(9-15)19-5-2-6-21-25(19)32-27(31-21)26-20-11-22(29-14-23(20)33-34-26)17-10-18(30-24)13-28-12-17/h1-6,9-14H,7-8H2,(H,30,35)(H,31,32)(H,33,34).
What are the key properties of 3,18,21,25,28,29,34-heptazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24,26,30-tetradecaen-17-one?
3,18,21,25,28,29,34-heptazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24,26,30-tetradecaen-17-one has a molecular weight of 457.50 g/mol, XLogP of 5.11, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,18,21,25,28,29,34-heptazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10,12,14(33),19,21,23(32),24,26,30-tetradecaen-17-one is sourced from PubChem (CID 153295764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).