2-methyl-4-[(1R,9S,12R)-10-oxo-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbonyl]-9H-pyrido[3,4-b]indol-1-one

C27H26N4O3 — CID 166631544

IUPAC2-methyl-4-[(1R,9S,12R)-10-oxo-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbonyl]-9H-pyrido[3,4-b]indol-1-one
SMILESCC(C)[C@H]1NC(=O)[C@@H]2Cc3ccccc3[C@H]1N2C(=O)c1cn(C)c(=O)c2[nH]c3ccccc3c12
InChIInChI=1S/C27H26N4O3/c1-14(2)22-24-16-9-5-4-8-15(16)12-20(25(32)29-22)31(24)26(33)18-13-30(3)27(34)23-21(18)17-10-6-7-11-19(17)28-23/h4-11,13-14,20,22,24,28H,12H2,1-3H3,(H,29,32)/t20-,22+,24+/m0/s1
InChIKeyKQLAFYWGFSATOQ-BGWNEDDSSA-N
MW454.53 g/mol
LogP3.28
Rot. Bonds2

About 2-methyl-4-[(1R,9S,12R)-10-oxo-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbonyl]-9H-pyrido[3,4-b]indol-1-one

2-methyl-4-[(1R,9S,12R)-10-oxo-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbonyl]-9H-pyrido[3,4-b]indol-1-one (PubChem CID 166631544) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-methyl-4-[(1R,9S,12R)-10-oxo-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbonyl]-9H-pyrido[3,4-b]indol-1-one.

Molecular Properties

Compound Name2-methyl-4-[(1R,9S,12R)-10-oxo-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbonyl]-9H-pyrido[3,4-b]indol-1-one
PubChem CID166631544
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name2-methyl-4-[(1R,9S,12R)-10-oxo-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbonyl]-9H-pyrido[3,4-b]indol-1-one
SMILESCC(C)[C@H]1NC(=O)[C@@H]2Cc3ccccc3[C@H]1N2C(=O)c1cn(C)c(=O)c2[nH]c3ccccc3c12
InChIInChI=1S/C27H26N4O3/c1-14(2)22-24-16-9-5-4-8-15(16)12-20(25(32)29-22)31(24)26(33)18-13-30(3)27(34)23-21(18)17-10-6-7-11-19(17)28-23/h4-11,13-14,20,22,24,28H,12H2,1-3H3,(H,29,32)/t20-,22+,24+/m0/s1
InChIKeyKQLAFYWGFSATOQ-BGWNEDDSSA-N
XLogP3.28
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-methyl-4-[(1R,9S,12R)-10-oxo-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbonyl]-9H-pyrido[3,4-b]indol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(1R,9S,12R)-10-oxo-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbonyl]-9H-pyrido[3,4-b]indol-1-one?
The IUPAC name of 2-methyl-4-[(1R,9S,12R)-10-oxo-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbonyl]-9H-pyrido[3,4-b]indol-1-one (CID 166631544) is 2-methyl-4-[(1R,9S,12R)-10-oxo-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbonyl]-9H-pyrido[3,4-b]indol-1-one.
What is the SMILES notation for 2-methyl-4-[(1R,9S,12R)-10-oxo-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbonyl]-9H-pyrido[3,4-b]indol-1-one?
The canonical SMILES for 2-methyl-4-[(1R,9S,12R)-10-oxo-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbonyl]-9H-pyrido[3,4-b]indol-1-one is CC(C)[C@H]1NC(=O)[C@@H]2Cc3ccccc3[C@H]1N2C(=O)c1cn(C)c(=O)c2[nH]c3ccccc3c12.
What is the InChIKey of 2-methyl-4-[(1R,9S,12R)-10-oxo-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbonyl]-9H-pyrido[3,4-b]indol-1-one?
The InChIKey is KQLAFYWGFSATOQ-BGWNEDDSSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-14(2)22-24-16-9-5-4-8-15(16)12-20(25(32)29-22)31(24)26(33)18-13-30(3)27(34)23-21(18)17-10-6-7-11-19(17)28-23/h4-11,13-14,20,22,24,28H,12H2,1-3H3,(H,29,32)/t20-,22+,24+/m0/s1.
What are the key properties of 2-methyl-4-[(1R,9S,12R)-10-oxo-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbonyl]-9H-pyrido[3,4-b]indol-1-one?
2-methyl-4-[(1R,9S,12R)-10-oxo-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbonyl]-9H-pyrido[3,4-b]indol-1-one has a molecular weight of 454.53 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(1R,9S,12R)-10-oxo-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbonyl]-9H-pyrido[3,4-b]indol-1-one is sourced from PubChem (CID 166631544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).