2-[2-methoxy-N-methyl-4-(4-methylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

C28H32N6O3 — CID 123697438

IUPAC2-[2-methoxy-N-methyl-4-(4-methylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCOc1cc(C(=O)N2CCC(C)CC2)ccc1N(C)c1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIInChI=1S/C28H32N6O3/c1-18-12-14-34(15-13-18)26(35)19-10-11-22(24(16-19)37-5)33(4)28-29-17-23-25(30-28)31(2)21-9-7-6-8-20(21)27(36)32(23)3/h6-11,16-18H,12-15H2,1-5H3
InChIKeyVLUNPLWSKVGYHC-UHFFFAOYSA-N
MW500.60 g/mol
LogP4.48
Rot. Bonds4

About 2-[2-methoxy-N-methyl-4-(4-methylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

2-[2-methoxy-N-methyl-4-(4-methylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 123697438) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-[2-methoxy-N-methyl-4-(4-methylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2-[2-methoxy-N-methyl-4-(4-methylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID123697438
Molecular FormulaC28H32N6O3
Molecular Weight500.60 g/mol
Exact Mass500.25
IUPAC Name2-[2-methoxy-N-methyl-4-(4-methylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCOc1cc(C(=O)N2CCC(C)CC2)ccc1N(C)c1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIInChI=1S/C28H32N6O3/c1-18-12-14-34(15-13-18)26(35)19-10-11-22(24(16-19)37-5)33(4)28-29-17-23-25(30-28)31(2)21-9-7-6-8-20(21)27(36)32(23)3/h6-11,16-18H,12-15H2,1-5H3
InChIKeyVLUNPLWSKVGYHC-UHFFFAOYSA-N
XLogP4.48
TPSA82.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 46843770
10-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 90431753
[4-[(3,13-dimethyl-2,4,5,13,15,17-hexazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-16-yl)amino]-3-methoxyphenyl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone
CID 155248527
4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 118362087
2-[4-[4-[2-hydroxyethyl(methyl)amino]piperidine-1-carbonyl]-2-methylanilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one
CID 118352417
4-[(9-cyclopentyl-7,7-difluoro-6-oxo-5,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxybenzoic acid
CID 161363729
2-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 160837699
13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
CID 90431734
(3,4-dimethoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 110749717
3-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxyanilino]-3-oxopropanoic acid
CID 170453266
1-[4-[(5,11-dimethyl-6-oxopyrido[4,3-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxybenzoyl]pyrrolidine-3-carbonitrile
CID 123703165
7-(3,4-dimethoxybenzoyl)-2-(4-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136707059

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-N-methyl-4-(4-methylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 2-[2-methoxy-N-methyl-4-(4-methylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 123697438) is 2-[2-methoxy-N-methyl-4-(4-methylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2-[2-methoxy-N-methyl-4-(4-methylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 2-[2-methoxy-N-methyl-4-(4-methylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is COc1cc(C(=O)N2CCC(C)CC2)ccc1N(C)c1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.
What is the InChIKey of 2-[2-methoxy-N-methyl-4-(4-methylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is VLUNPLWSKVGYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-18-12-14-34(15-13-18)26(35)19-10-11-22(24(16-19)37-5)33(4)28-29-17-23-25(30-28)31(2)21-9-7-6-8-20(21)27(36)32(23)3/h6-11,16-18H,12-15H2,1-5H3.
What are the key properties of 2-[2-methoxy-N-methyl-4-(4-methylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
2-[2-methoxy-N-methyl-4-(4-methylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 500.60 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-N-methyl-4-(4-methylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 123697438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).