3-(hydroxymethyl)-5-[3-(4-hydroxy-4H-quinazolin-3-yl)-2-methylphenyl]-9H-pyrido[3,4-b]indole-8-carboxamide

C28H23N5O3 — CID 123373995

IUPAC3-(hydroxymethyl)-5-[3-(4-hydroxy-4H-quinazolin-3-yl)-2-methylphenyl]-9H-pyrido[3,4-b]indole-8-carboxamide
SMILESCc1c(-c2ccc(C(N)=O)c3[nH]c4cnc(CO)cc4c23)cccc1N1C=Nc2ccccc2C1O
InChIInChI=1S/C28H23N5O3/c1-15-17(6-4-8-24(15)33-14-31-22-7-3-2-5-19(22)28(33)36)18-9-10-20(27(29)35)26-25(18)21-11-16(13-34)30-12-23(21)32-26/h2-12,14,28,32,34,36H,13H2,1H3,(H2,29,35)
InChIKeyUPOBFTAGHKNQRT-UHFFFAOYSA-N
MW477.52 g/mol
LogP4.45
Rot. Bonds4

About 3-(hydroxymethyl)-5-[3-(4-hydroxy-4H-quinazolin-3-yl)-2-methylphenyl]-9H-pyrido[3,4-b]indole-8-carboxamide

3-(hydroxymethyl)-5-[3-(4-hydroxy-4H-quinazolin-3-yl)-2-methylphenyl]-9H-pyrido[3,4-b]indole-8-carboxamide (PubChem CID 123373995) has the molecular formula C28H23N5O3 and a molecular weight of 477.52 g/mol. Its IUPAC name is 3-(hydroxymethyl)-5-[3-(4-hydroxy-4H-quinazolin-3-yl)-2-methylphenyl]-9H-pyrido[3,4-b]indole-8-carboxamide.

Molecular Properties

Compound Name3-(hydroxymethyl)-5-[3-(4-hydroxy-4H-quinazolin-3-yl)-2-methylphenyl]-9H-pyrido[3,4-b]indole-8-carboxamide
PubChem CID123373995
Molecular FormulaC28H23N5O3
Molecular Weight477.52 g/mol
Exact Mass477.18
IUPAC Name3-(hydroxymethyl)-5-[3-(4-hydroxy-4H-quinazolin-3-yl)-2-methylphenyl]-9H-pyrido[3,4-b]indole-8-carboxamide
SMILESCc1c(-c2ccc(C(N)=O)c3[nH]c4cnc(CO)cc4c23)cccc1N1C=Nc2ccccc2C1O
InChIInChI=1S/C28H23N5O3/c1-15-17(6-4-8-24(15)33-14-31-22-7-3-2-5-19(22)28(33)36)18-9-10-20(27(29)35)26-25(18)21-11-16(13-34)30-12-23(21)32-26/h2-12,14,28,32,34,36H,13H2,1H3,(H2,29,35)
InChIKeyUPOBFTAGHKNQRT-UHFFFAOYSA-N
XLogP4.45
TPSA127.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-N,3-N-dimethyl-5-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-9H-pyrido[3,4-b]indole-3,8-dicarboxamide
CID 70652011
7-hydroxy-4-[3-(1-hydroxyisoindol-2-yl)-2-methylphenyl]-9H-carbazole-1-carboxamide
CID 91392090
4-[3-(3,4-dimethyl-2-oxopyrrolidin-1-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
CID 59375151
4-[3-(7-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
CID 141366090
4-(2-fluorophenyl)-7-(hydroxymethyl)-9H-carbazole-1-carboxamide
CID 59375101
benzyl N-[8-carbamoyl-5-[2-methyl-3-(3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazol-2-yl]carbamate
CID 59374998
4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
CID 141366015
7-amino-4-[3-(5-tert-butyl-1-hydroxyisoindol-2-yl)-2-methylphenyl]-9H-carbazole-1-carboxamide
CID 90761844
4-[3-(8-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-7-(methanesulfinamidomethyl)-9H-carbazole-1-carboxamide
CID 141366359
4-(3-anilino-2-methylphenyl)-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
CID 130362597
4-[3-(6-chloro-1,3-dioxopyrido[1,2-c]pyrimidin-2-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
CID 162646229
4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-pyrimidin-5-yl-1H-indole-7-carboxamide
CID 86763132

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-5-[3-(4-hydroxy-4H-quinazolin-3-yl)-2-methylphenyl]-9H-pyrido[3,4-b]indole-8-carboxamide?
The IUPAC name of 3-(hydroxymethyl)-5-[3-(4-hydroxy-4H-quinazolin-3-yl)-2-methylphenyl]-9H-pyrido[3,4-b]indole-8-carboxamide (CID 123373995) is 3-(hydroxymethyl)-5-[3-(4-hydroxy-4H-quinazolin-3-yl)-2-methylphenyl]-9H-pyrido[3,4-b]indole-8-carboxamide.
What is the SMILES notation for 3-(hydroxymethyl)-5-[3-(4-hydroxy-4H-quinazolin-3-yl)-2-methylphenyl]-9H-pyrido[3,4-b]indole-8-carboxamide?
The canonical SMILES for 3-(hydroxymethyl)-5-[3-(4-hydroxy-4H-quinazolin-3-yl)-2-methylphenyl]-9H-pyrido[3,4-b]indole-8-carboxamide is Cc1c(-c2ccc(C(N)=O)c3[nH]c4cnc(CO)cc4c23)cccc1N1C=Nc2ccccc2C1O.
What is the InChIKey of 3-(hydroxymethyl)-5-[3-(4-hydroxy-4H-quinazolin-3-yl)-2-methylphenyl]-9H-pyrido[3,4-b]indole-8-carboxamide?
The InChIKey is UPOBFTAGHKNQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O3/c1-15-17(6-4-8-24(15)33-14-31-22-7-3-2-5-19(22)28(33)36)18-9-10-20(27(29)35)26-25(18)21-11-16(13-34)30-12-23(21)32-26/h2-12,14,28,32,34,36H,13H2,1H3,(H2,29,35).
What are the key properties of 3-(hydroxymethyl)-5-[3-(4-hydroxy-4H-quinazolin-3-yl)-2-methylphenyl]-9H-pyrido[3,4-b]indole-8-carboxamide?
3-(hydroxymethyl)-5-[3-(4-hydroxy-4H-quinazolin-3-yl)-2-methylphenyl]-9H-pyrido[3,4-b]indole-8-carboxamide has a molecular weight of 477.52 g/mol, XLogP of 4.45, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-5-[3-(4-hydroxy-4H-quinazolin-3-yl)-2-methylphenyl]-9H-pyrido[3,4-b]indole-8-carboxamide is sourced from PubChem (CID 123373995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).