2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

C30H35N7O3 — CID 46843905

IUPAC2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCOc1cc(C(=O)N2CCC(N3CCCC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIInChI=1S/C30H35N7O3/c1-34-24-9-5-4-8-22(24)29(39)35(2)25-19-31-30(33-27(25)34)32-23-11-10-20(18-26(23)40-3)28(38)37-16-12-21(13-17-37)36-14-6-7-15-36/h4-5,8-11,18-19,21H,6-7,12-17H2,1-3H3,(H,31,32,33)
InChIKeyPVPMWNDEOMUSJK-UHFFFAOYSA-N
MW541.66 g/mol
LogP4.29
Rot. Bonds5

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

2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 46843905) has the molecular formula C30H35N7O3 and a molecular weight of 541.66 g/mol. Its IUPAC name is 2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID46843905
Molecular FormulaC30H35N7O3
Molecular Weight541.66 g/mol
Exact Mass541.28
IUPAC Name2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCOc1cc(C(=O)N2CCC(N3CCCC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIInChI=1S/C30H35N7O3/c1-34-24-9-5-4-8-22(24)29(39)35(2)25-19-31-30(33-27(25)34)32-23-11-10-20(18-26(23)40-3)28(38)37-16-12-21(13-17-37)36-14-6-7-15-36/h4-5,8-11,18-19,21H,6-7,12-17H2,1-3H3,(H,31,32,33)
InChIKeyPVPMWNDEOMUSJK-UHFFFAOYSA-N
XLogP4.29
TPSA94.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.66
LogP ≤ 54.29
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-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 46843905) is 2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is COc1cc(C(=O)N2CCC(N3CCCC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.
What is the InChIKey of 2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is PVPMWNDEOMUSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O3/c1-34-24-9-5-4-8-22(24)29(39)35(2)25-19-31-30(33-27(25)34)32-23-11-10-20(18-26(23)40-3)28(38)37-16-12-21(13-17-37)36-14-6-7-15-36/h4-5,8-11,18-19,21H,6-7,12-17H2,1-3H3,(H,31,32,33).
What are the key properties of 2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 541.66 g/mol, XLogP of 4.29, 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-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 46843905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).