(1R,9S)-11-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H21N5O2 — CID 99978824

IUPAC(1R,9S)-11-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccc2[nH]c3c(N4C[C@@H]5C[C@H](C4)c4cccc(=O)n4C5)ncnc3c2c1
InChIInChI=1S/C22H21N5O2/c1-29-15-5-6-17-16(8-15)20-21(25-17)22(24-12-23-20)26-9-13-7-14(11-26)18-3-2-4-19(28)27(18)10-13/h2-6,8,12-14,25H,7,9-11H2,1H3/t13-,14+/m0/s1
InChIKeyLBXOVHSMBNPCRC-UONOGXRCSA-N
MW387.44 g/mol
LogP2.91
Rot. Bonds2

About (1R,9S)-11-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 99978824) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is (1R,9S)-11-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID99978824
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name(1R,9S)-11-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccc2[nH]c3c(N4C[C@@H]5C[C@H](C4)c4cccc(=O)n4C5)ncnc3c2c1
InChIInChI=1S/C22H21N5O2/c1-29-15-5-6-17-16(8-15)20-21(25-17)22(24-12-23-20)26-9-13-7-14(11-26)18-3-2-4-19(28)27(18)10-13/h2-6,8,12-14,25H,7,9-11H2,1H3/t13-,14+/m0/s1
InChIKeyLBXOVHSMBNPCRC-UONOGXRCSA-N
XLogP2.91
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,9S)-11-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,9S)-11-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98197711
(1R,9S)-11-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6353423
(1S)-11-[2-hydroxy-2-(5-methoxy-1H-indol-3-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171156974
4-[4-(3-methoxyphenyl)piperazin-1-yl]-8-methyl-5H-pyrimido[5,4-b]indole
CID 3851961
(1R,9S)-11-[(2,4-dimethoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 872939
(2R,6R)-4-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)-2,6-dimethylmorpholine
CID 940941
8-fluoro-4-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole
CID 6582356
11-[(4-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 2857346
7-methoxy-4-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole
CID 3818506
(1S,9R)-11-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7258556
2-(4-methoxyphenyl)-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile
CID 39378402
3-(2,4-dimethoxyphenyl)-N-[6-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]prop-2-enamide
CID 162980174

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 99978824) is (1R,9S)-11-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1ccc2[nH]c3c(N4C[C@@H]5C[C@H](C4)c4cccc(=O)n4C5)ncnc3c2c1.
What is the InChIKey of (1R,9S)-11-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is LBXOVHSMBNPCRC-UONOGXRCSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-29-15-5-6-17-16(8-15)20-21(25-17)22(24-12-23-20)26-9-13-7-14(11-26)18-3-2-4-19(28)27(18)10-13/h2-6,8,12-14,25H,7,9-11H2,1H3/t13-,14+/m0/s1.
What are the key properties of (1R,9S)-11-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 387.44 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 99978824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).