2-[2-ethoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one

C32H38N6O3 — CID 91864635

IUPAC2-[2-ethoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one
SMILESCCOc1cc(C(=O)N2CCC(N3CCCC3)CC2)ccc1Nc1cc2c(cn1)N(C)C(=O)c1ccccc1N2C
InChIInChI=1S/C32H38N6O3/c1-4-41-29-19-22(31(39)38-17-13-23(14-18-38)37-15-7-8-16-37)11-12-25(29)34-30-20-27-28(21-33-30)36(3)32(40)24-9-5-6-10-26(24)35(27)2/h5-6,9-12,19-21,23H,4,7-8,13-18H2,1-3H3,(H,33,34)
InChIKeyCBWCJYFVVHOTAZ-UHFFFAOYSA-N
MW554.70 g/mol
LogP5.28
Rot. Bonds6

About 2-[2-ethoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one

2-[2-ethoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one (PubChem CID 91864635) has the molecular formula C32H38N6O3 and a molecular weight of 554.70 g/mol. Its IUPAC name is 2-[2-ethoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2-[2-ethoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one
PubChem CID91864635
Molecular FormulaC32H38N6O3
Molecular Weight554.70 g/mol
Exact Mass554.30
IUPAC Name2-[2-ethoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one
SMILESCCOc1cc(C(=O)N2CCC(N3CCCC3)CC2)ccc1Nc1cc2c(cn1)N(C)C(=O)c1ccccc1N2C
InChIInChI=1S/C32H38N6O3/c1-4-41-29-19-22(31(39)38-17-13-23(14-18-38)37-15-7-8-16-37)11-12-25(29)34-30-20-27-28(21-33-30)36(3)32(40)24-9-5-6-10-26(24)35(27)2/h5-6,9-12,19-21,23H,4,7-8,13-18H2,1-3H3,(H,33,34)
InChIKeyCBWCJYFVVHOTAZ-UHFFFAOYSA-N
XLogP5.28
TPSA81.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.70
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one?
The IUPAC name of 2-[2-ethoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one (CID 91864635) is 2-[2-ethoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2-[2-ethoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 2-[2-ethoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one is CCOc1cc(C(=O)N2CCC(N3CCCC3)CC2)ccc1Nc1cc2c(cn1)N(C)C(=O)c1ccccc1N2C.
What is the InChIKey of 2-[2-ethoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one?
The InChIKey is CBWCJYFVVHOTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O3/c1-4-41-29-19-22(31(39)38-17-13-23(14-18-38)37-15-7-8-16-37)11-12-25(29)34-30-20-27-28(21-33-30)36(3)32(40)24-9-5-6-10-26(24)35(27)2/h5-6,9-12,19-21,23H,4,7-8,13-18H2,1-3H3,(H,33,34).
What are the key properties of 2-[2-ethoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one?
2-[2-ethoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one has a molecular weight of 554.70 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 91864635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).