11-[2-(4-benzylpiperazin-1-yl)acetyl]-6-methyl-2-phenylpyrimido[4,5-b][1,5]benzodiazepin-5-one

C31H30N6O2 — CID 20554332

IUPAC11-[2-(4-benzylpiperazin-1-yl)acetyl]-6-methyl-2-phenylpyrimido[4,5-b][1,5]benzodiazepin-5-one
SMILESCN1C(=O)c2cnc(-c3ccccc3)nc2N(C(=O)CN2CCN(Cc3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C31H30N6O2/c1-34-26-14-8-9-15-27(26)37(30-25(31(34)39)20-32-29(33-30)24-12-6-3-7-13-24)28(38)22-36-18-16-35(17-19-36)21-23-10-4-2-5-11-23/h2-15,20H,16-19,21-22H2,1H3
InChIKeyUFLXMWDROIPSJG-UHFFFAOYSA-N
MW518.62 g/mol
LogP4.22
Rot. Bonds5

About 11-[2-(4-benzylpiperazin-1-yl)acetyl]-6-methyl-2-phenylpyrimido[4,5-b][1,5]benzodiazepin-5-one

11-[2-(4-benzylpiperazin-1-yl)acetyl]-6-methyl-2-phenylpyrimido[4,5-b][1,5]benzodiazepin-5-one (PubChem CID 20554332) has the molecular formula C31H30N6O2 and a molecular weight of 518.62 g/mol. Its IUPAC name is 11-[2-(4-benzylpiperazin-1-yl)acetyl]-6-methyl-2-phenylpyrimido[4,5-b][1,5]benzodiazepin-5-one.

Molecular Properties

Compound Name11-[2-(4-benzylpiperazin-1-yl)acetyl]-6-methyl-2-phenylpyrimido[4,5-b][1,5]benzodiazepin-5-one
PubChem CID20554332
Molecular FormulaC31H30N6O2
Molecular Weight518.62 g/mol
Exact Mass518.24
IUPAC Name11-[2-(4-benzylpiperazin-1-yl)acetyl]-6-methyl-2-phenylpyrimido[4,5-b][1,5]benzodiazepin-5-one
SMILESCN1C(=O)c2cnc(-c3ccccc3)nc2N(C(=O)CN2CCN(Cc3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C31H30N6O2/c1-34-26-14-8-9-15-27(26)37(30-25(31(34)39)20-32-29(33-30)24-12-6-3-7-13-24)28(38)22-36-18-16-35(17-19-36)21-23-10-4-2-5-11-23/h2-15,20H,16-19,21-22H2,1H3
InChIKeyUFLXMWDROIPSJG-UHFFFAOYSA-N
XLogP4.22
TPSA72.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-[2-(4-benzylpiperazin-1-yl)acetyl]-6-methyl-2-phenylpyrimido[4,5-b][1,5]benzodiazepin-5-one with MolForge

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Related Compounds

N-methyl-4-[[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]methyl]benzamide
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10-[2-(4-benzylpiperazin-1-yl)acetyl]-1,3-dimethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549855
2-chloro-1-[4-[(2-phenylpyrimidin-5-yl)methyl]piperazin-1-yl]ethanone;hydrochloride
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1-(4-benzylpiperazin-1-yl)propan-2-one
CID 60649722
hydron;11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dichloride
CID 24883431
[4-(4-benzylpiperazin-1-yl)-2-(3-methylphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 42670917
6-butyl-11-(2-morpholin-4-ylacetyl)pyrimido[4,5-b][1,5]benzodiazepin-5-one
CID 20554352
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CID 22120198
azane;dichloroplatinum;11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 46830063
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
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Frequently Asked Questions

What is the IUPAC name of 11-[2-(4-benzylpiperazin-1-yl)acetyl]-6-methyl-2-phenylpyrimido[4,5-b][1,5]benzodiazepin-5-one?
The IUPAC name of 11-[2-(4-benzylpiperazin-1-yl)acetyl]-6-methyl-2-phenylpyrimido[4,5-b][1,5]benzodiazepin-5-one (CID 20554332) is 11-[2-(4-benzylpiperazin-1-yl)acetyl]-6-methyl-2-phenylpyrimido[4,5-b][1,5]benzodiazepin-5-one.
What is the SMILES notation for 11-[2-(4-benzylpiperazin-1-yl)acetyl]-6-methyl-2-phenylpyrimido[4,5-b][1,5]benzodiazepin-5-one?
The canonical SMILES for 11-[2-(4-benzylpiperazin-1-yl)acetyl]-6-methyl-2-phenylpyrimido[4,5-b][1,5]benzodiazepin-5-one is CN1C(=O)c2cnc(-c3ccccc3)nc2N(C(=O)CN2CCN(Cc3ccccc3)CC2)c2ccccc21.
What is the InChIKey of 11-[2-(4-benzylpiperazin-1-yl)acetyl]-6-methyl-2-phenylpyrimido[4,5-b][1,5]benzodiazepin-5-one?
The InChIKey is UFLXMWDROIPSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O2/c1-34-26-14-8-9-15-27(26)37(30-25(31(34)39)20-32-29(33-30)24-12-6-3-7-13-24)28(38)22-36-18-16-35(17-19-36)21-23-10-4-2-5-11-23/h2-15,20H,16-19,21-22H2,1H3.
What are the key properties of 11-[2-(4-benzylpiperazin-1-yl)acetyl]-6-methyl-2-phenylpyrimido[4,5-b][1,5]benzodiazepin-5-one?
11-[2-(4-benzylpiperazin-1-yl)acetyl]-6-methyl-2-phenylpyrimido[4,5-b][1,5]benzodiazepin-5-one has a molecular weight of 518.62 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(4-benzylpiperazin-1-yl)acetyl]-6-methyl-2-phenylpyrimido[4,5-b][1,5]benzodiazepin-5-one is sourced from PubChem (CID 20554332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).