6-[(1R,11S)-18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl]-3-methyl-2H-1-benzofuran-3-carboxylic acid

C31H27N3O4 — CID 178039414

IUPAC6-[(1R,11S)-18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl]-3-methyl-2H-1-benzofuran-3-carboxylic acid
SMILESCN1C(=O)c2cccc(C3CC3)c2[C@H]2C[C@H]1c1nc3ccc(-c4ccc5c(c4)OCC5(C)C(=O)O)cc3n12
InChIInChI=1S/C31H27N3O4/c1-31(30(36)37)15-38-26-13-18(8-10-21(26)31)17-9-11-22-23(12-17)34-24-14-25(28(34)32-22)33(2)29(35)20-5-3-4-19(27(20)24)16-6-7-16/h3-5,8-13,16,24-25H,6-7,14-15H2,1-2H3,(H,36,37)/t24-,25+,31?/m1/s1
InChIKeyTZZGDAADGPETCP-HVFKJYJOSA-N
MW505.57 g/mol
LogP5.44
Rot. Bonds3

About 6-[(1R,11S)-18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl]-3-methyl-2H-1-benzofuran-3-carboxylic acid

6-[(1R,11S)-18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl]-3-methyl-2H-1-benzofuran-3-carboxylic acid (PubChem CID 178039414) has the molecular formula C31H27N3O4 and a molecular weight of 505.57 g/mol. Its IUPAC name is 6-[(1R,11S)-18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl]-3-methyl-2H-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name6-[(1R,11S)-18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl]-3-methyl-2H-1-benzofuran-3-carboxylic acid
PubChem CID178039414
Molecular FormulaC31H27N3O4
Molecular Weight505.57 g/mol
Exact Mass505.20
IUPAC Name6-[(1R,11S)-18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl]-3-methyl-2H-1-benzofuran-3-carboxylic acid
SMILESCN1C(=O)c2cccc(C3CC3)c2[C@H]2C[C@H]1c1nc3ccc(-c4ccc5c(c4)OCC5(C)C(=O)O)cc3n12
InChIInChI=1S/C31H27N3O4/c1-31(30(36)37)15-38-26-13-18(8-10-21(26)31)17-9-11-22-23(12-17)34-24-14-25(28(34)32-22)33(2)29(35)20-5-3-4-19(27(20)24)16-6-7-16/h3-5,8-13,16,24-25H,6-7,14-15H2,1-2H3,(H,36,37)/t24-,25+,31?/m1/s1
InChIKeyTZZGDAADGPETCP-HVFKJYJOSA-N
XLogP5.44
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[(1R,11S)-18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl]-3-methyl-2H-1-benzofuran-3-carboxylic acid with MolForge

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Related Compounds

18-cyclopropyl-12-methyl-5-[4-(1-methylcyclobutyl)-3-phosphanylphenyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one
CID 178039156
3-[4-(18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl)-2-methylphenyl]-3-hydroxycyclobutane-1-carbonitrile
CID 178039437
5-[6-(1-aminocyclobutyl)-3-pyridinyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one
CID 178039402
ethyl 2-[[5-[(1R,11R)-18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl]-2-pyridinyl]amino]acetate
CID 178039432
ethyl 2-[[5-[(1R,11R)-18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl]pyrimidin-2-yl]amino]acetate
CID 178039384
(1R,11R)-5-[4-(1-benzyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-3-fluorophenyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one
CID 178039565
(1R,11R)-5-[2-(1-azido-3-hydroxycyclobutyl)pyrimidin-5-yl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one
CID 178039104
(1R,11R)-5-[6-(1-amino-3,3-difluorocyclobutyl)-5-fluoro-3-pyridinyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one
CID 178039469
(1R,11R)-5-[6-[(1S,2S)-1-amino-2-methylcyclobutyl]-5-fluoro-3-pyridinyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one
CID 178039518
(1R,11R)-5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-12-methyl-18-[(1S,2S)-2-methylcyclopropyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one
CID 178039092
(1R,11R)-5-(4-dimethylphosphoryl-3-fluorophenyl)-18-fluoro-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 177367131
5-(3-amino-4-dimethylphosphanylphenyl)-18-fluoro-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 177367103

Frequently Asked Questions

What is the IUPAC name of 6-[(1R,11S)-18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl]-3-methyl-2H-1-benzofuran-3-carboxylic acid?
The IUPAC name of 6-[(1R,11S)-18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl]-3-methyl-2H-1-benzofuran-3-carboxylic acid (CID 178039414) is 6-[(1R,11S)-18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl]-3-methyl-2H-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 6-[(1R,11S)-18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl]-3-methyl-2H-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 6-[(1R,11S)-18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl]-3-methyl-2H-1-benzofuran-3-carboxylic acid is CN1C(=O)c2cccc(C3CC3)c2[C@H]2C[C@H]1c1nc3ccc(-c4ccc5c(c4)OCC5(C)C(=O)O)cc3n12.
What is the InChIKey of 6-[(1R,11S)-18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl]-3-methyl-2H-1-benzofuran-3-carboxylic acid?
The InChIKey is TZZGDAADGPETCP-HVFKJYJOSA-N. The full InChI is InChI=1S/C31H27N3O4/c1-31(30(36)37)15-38-26-13-18(8-10-21(26)31)17-9-11-22-23(12-17)34-24-14-25(28(34)32-22)33(2)29(35)20-5-3-4-19(27(20)24)16-6-7-16/h3-5,8-13,16,24-25H,6-7,14-15H2,1-2H3,(H,36,37)/t24-,25+,31?/m1/s1.
What are the key properties of 6-[(1R,11S)-18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl]-3-methyl-2H-1-benzofuran-3-carboxylic acid?
6-[(1R,11S)-18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl]-3-methyl-2H-1-benzofuran-3-carboxylic acid has a molecular weight of 505.57 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,11S)-18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl]-3-methyl-2H-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 178039414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).