11-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one

C29H35N7O2 — CID 46843625

IUPAC11-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)c1ccccc1C(=O)N2C
InChIInChI=1S/C29H35N7O2/c1-33-14-16-35(17-15-33)21-12-13-23(26(18-21)38-3)31-29-30-19-25-27(32-29)36(20-8-4-5-9-20)24-11-7-6-10-22(24)28(37)34(25)2/h6-7,10-13,18-20H,4-5,8-9,14-17H2,1-3H3,(H,30,31,32)
InChIKeyNFNBVXVXMQZSGB-UHFFFAOYSA-N
MW513.65 g/mol
LogP4.65
Rot. Bonds5

About 11-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one

11-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 46843625) has the molecular formula C29H35N7O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is 11-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name11-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID46843625
Molecular FormulaC29H35N7O2
Molecular Weight513.65 g/mol
Exact Mass513.29
IUPAC Name11-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)c1ccccc1C(=O)N2C
InChIInChI=1S/C29H35N7O2/c1-33-14-16-35(17-15-33)21-12-13-23(26(18-21)38-3)31-29-30-19-25-27(32-29)36(20-8-4-5-9-20)24-11-7-6-10-22(24)28(37)34(25)2/h6-7,10-13,18-20H,4-5,8-9,14-17H2,1-3H3,(H,30,31,32)
InChIKeyNFNBVXVXMQZSGB-UHFFFAOYSA-N
XLogP4.65
TPSA77.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.65
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 11-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 11-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 46843625) is 11-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 11-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 11-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one is COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)c1ccccc1C(=O)N2C.
What is the InChIKey of 11-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is NFNBVXVXMQZSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O2/c1-33-14-16-35(17-15-33)21-12-13-23(26(18-21)38-3)31-29-30-19-25-27(32-29)36(20-8-4-5-9-20)24-11-7-6-10-22(24)28(37)34(25)2/h6-7,10-13,18-20H,4-5,8-9,14-17H2,1-3H3,(H,30,31,32).
What are the key properties of 11-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
11-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 513.65 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 46843625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).