11-cyclopentyl-5-methyl-2-[4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-propan-2-yloxyanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one

C37H48N8O3 — CID 134812658

IUPAC11-cyclopentyl-5-methyl-2-[4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-propan-2-yloxyanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCC(C)Oc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)c1ccccc1C(=O)N2C
InChIInChI=1S/C37H48N8O3/c1-25(2)48-33-23-26(35(46)44-17-15-27(16-18-44)43-21-19-41(3)20-22-43)13-14-30(33)39-37-38-24-32-34(40-37)45(28-9-5-6-10-28)31-12-8-7-11-29(31)36(47)42(32)4/h7-8,11-14,23-25,27-28H,5-6,9-10,15-22H2,1-4H3,(H,38,39,40)
InChIKeyBSUIAMSRPQCIKT-UHFFFAOYSA-N
MW652.84 g/mol
LogP5.53
Rot. Bonds7

About 11-cyclopentyl-5-methyl-2-[4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-propan-2-yloxyanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one

11-cyclopentyl-5-methyl-2-[4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-propan-2-yloxyanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 134812658) has the molecular formula C37H48N8O3 and a molecular weight of 652.84 g/mol. Its IUPAC name is 11-cyclopentyl-5-methyl-2-[4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-propan-2-yloxyanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name11-cyclopentyl-5-methyl-2-[4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-propan-2-yloxyanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID134812658
Molecular FormulaC37H48N8O3
Molecular Weight652.84 g/mol
Exact Mass652.38
IUPAC Name11-cyclopentyl-5-methyl-2-[4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-propan-2-yloxyanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCC(C)Oc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)c1ccccc1C(=O)N2C
InChIInChI=1S/C37H48N8O3/c1-25(2)48-33-23-26(35(46)44-17-15-27(16-18-44)43-21-19-41(3)20-22-43)13-14-30(33)39-37-38-24-32-34(40-37)45(28-9-5-6-10-28)31-12-8-7-11-29(31)36(47)42(32)4/h7-8,11-14,23-25,27-28H,5-6,9-10,15-22H2,1-4H3,(H,38,39,40)
InChIKeyBSUIAMSRPQCIKT-UHFFFAOYSA-N
XLogP5.53
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.84
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 11-cyclopentyl-5-methyl-2-[4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-propan-2-yloxyanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 11-cyclopentyl-5-methyl-2-[4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-propan-2-yloxyanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 134812658) is 11-cyclopentyl-5-methyl-2-[4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-propan-2-yloxyanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 11-cyclopentyl-5-methyl-2-[4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-propan-2-yloxyanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 11-cyclopentyl-5-methyl-2-[4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-propan-2-yloxyanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one is CC(C)Oc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)c1ccccc1C(=O)N2C.
What is the InChIKey of 11-cyclopentyl-5-methyl-2-[4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-propan-2-yloxyanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is BSUIAMSRPQCIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N8O3/c1-25(2)48-33-23-26(35(46)44-17-15-27(16-18-44)43-21-19-41(3)20-22-43)13-14-30(33)39-37-38-24-32-34(40-37)45(28-9-5-6-10-28)31-12-8-7-11-29(31)36(47)42(32)4/h7-8,11-14,23-25,27-28H,5-6,9-10,15-22H2,1-4H3,(H,38,39,40).
What are the key properties of 11-cyclopentyl-5-methyl-2-[4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-propan-2-yloxyanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
11-cyclopentyl-5-methyl-2-[4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-propan-2-yloxyanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 652.84 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-cyclopentyl-5-methyl-2-[4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-propan-2-yloxyanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 134812658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).