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

C25H22N4O3 — CID 166626485

IUPAC2-methyl-4-[(1R,9S,12R)-12-methyl-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbonyl]-9H-pyrido[3,4-b]indol-1-one
SMILESC[C@H]1NC(=O)[C@@H]2Cc3ccccc3[C@H]1N2C(=O)c1cn(C)c(=O)c2[nH]c3ccccc3c12
InChIInChI=1S/C25H22N4O3/c1-13-22-15-8-4-3-7-14(15)11-19(23(30)26-13)29(22)24(31)17-12-28(2)25(32)21-20(17)16-9-5-6-10-18(16)27-21/h3-10,12-13,19,22,27H,11H2,1-2H3,(H,26,30)/t13-,19+,22+/m1/s1
InChIKeyUNXBRGAPGZZQQQ-JMGHSTIFSA-N
MW426.48 g/mol
LogP2.65
Rot. Bonds1

About 2-methyl-4-[(1R,9S,12R)-12-methyl-10-oxo-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)-12-methyl-10-oxo-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 166626485) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is 2-methyl-4-[(1R,9S,12R)-12-methyl-10-oxo-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)-12-methyl-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbonyl]-9H-pyrido[3,4-b]indol-1-one
PubChem CID166626485
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Name2-methyl-4-[(1R,9S,12R)-12-methyl-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbonyl]-9H-pyrido[3,4-b]indol-1-one
SMILESC[C@H]1NC(=O)[C@@H]2Cc3ccccc3[C@H]1N2C(=O)c1cn(C)c(=O)c2[nH]c3ccccc3c12
InChIInChI=1S/C25H22N4O3/c1-13-22-15-8-4-3-7-14(15)11-19(23(30)26-13)29(22)24(31)17-12-28(2)25(32)21-20(17)16-9-5-6-10-18(16)27-21/h3-10,12-13,19,22,27H,11H2,1-2H3,(H,26,30)/t13-,19+,22+/m1/s1
InChIKeyUNXBRGAPGZZQQQ-JMGHSTIFSA-N
XLogP2.65
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-methyl-4-[(1R,9S,12R)-12-methyl-10-oxo-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)-12-methyl-10-oxo-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)-12-methyl-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbonyl]-9H-pyrido[3,4-b]indol-1-one (CID 166626485) is 2-methyl-4-[(1R,9S,12R)-12-methyl-10-oxo-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)-12-methyl-10-oxo-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)-12-methyl-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbonyl]-9H-pyrido[3,4-b]indol-1-one is 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)-12-methyl-10-oxo-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 UNXBRGAPGZZQQQ-JMGHSTIFSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-13-22-15-8-4-3-7-14(15)11-19(23(30)26-13)29(22)24(31)17-12-28(2)25(32)21-20(17)16-9-5-6-10-18(16)27-21/h3-10,12-13,19,22,27H,11H2,1-2H3,(H,26,30)/t13-,19+,22+/m1/s1.
What are the key properties of 2-methyl-4-[(1R,9S,12R)-12-methyl-10-oxo-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)-12-methyl-10-oxo-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 426.48 g/mol, XLogP of 2.65, 1 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)-12-methyl-10-oxo-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 166626485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).