2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrido[2,3-b][1,4]benzodiazepin-6-one

C32H39N7O3 — CID 91826712

IUPAC2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ccc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIInChI=1S/C32H39N7O3/c1-35-17-19-38(20-18-35)23-13-15-39(16-14-23)31(40)22-9-10-25(28(21-22)42-4)33-29-12-11-27-30(34-29)36(2)26-8-6-5-7-24(26)32(41)37(27)3/h5-12,21,23H,13-20H2,1-4H3,(H,33,34)
InChIKeySZURENOYVUBGEB-UHFFFAOYSA-N
MW569.71 g/mol
LogP4.04
Rot. Bonds5

About 2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrido[2,3-b][1,4]benzodiazepin-6-one

2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrido[2,3-b][1,4]benzodiazepin-6-one (PubChem CID 91826712) has the molecular formula C32H39N7O3 and a molecular weight of 569.71 g/mol. Its IUPAC name is 2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrido[2,3-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrido[2,3-b][1,4]benzodiazepin-6-one
PubChem CID91826712
Molecular FormulaC32H39N7O3
Molecular Weight569.71 g/mol
Exact Mass569.31
IUPAC Name2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ccc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIInChI=1S/C32H39N7O3/c1-35-17-19-38(20-18-35)23-13-15-39(16-14-23)31(40)22-9-10-25(28(21-22)42-4)33-29-12-11-27-30(34-29)36(2)26-8-6-5-7-24(26)32(41)37(27)3/h5-12,21,23H,13-20H2,1-4H3,(H,33,34)
InChIKeySZURENOYVUBGEB-UHFFFAOYSA-N
XLogP4.04
TPSA84.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.71
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrido[2,3-b][1,4]benzodiazepin-6-one?
The IUPAC name of 2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrido[2,3-b][1,4]benzodiazepin-6-one (CID 91826712) is 2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrido[2,3-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrido[2,3-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrido[2,3-b][1,4]benzodiazepin-6-one is COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ccc2c(n1)N(C)c1ccccc1C(=O)N2C.
What is the InChIKey of 2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrido[2,3-b][1,4]benzodiazepin-6-one?
The InChIKey is SZURENOYVUBGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O3/c1-35-17-19-38(20-18-35)23-13-15-39(16-14-23)31(40)22-9-10-25(28(21-22)42-4)33-29-12-11-27-30(34-29)36(2)26-8-6-5-7-24(26)32(41)37(27)3/h5-12,21,23H,13-20H2,1-4H3,(H,33,34).
What are the key properties of 2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrido[2,3-b][1,4]benzodiazepin-6-one?
2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrido[2,3-b][1,4]benzodiazepin-6-one has a molecular weight of 569.71 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrido[2,3-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 91826712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).