[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate

C27H29N3O6S — CID 2116975

IUPAC[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
SMILESO=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C27H29N3O6S/c31-24(19-8-11-21(12-9-19)37(34,35)29-14-4-2-5-15-29)18-36-27(33)20-10-13-22-23(17-20)28-25-7-3-1-6-16-30(25)26(22)32/h8-13,17H,1-7,14-16,18H2
InChIKeyFFIBMKKZVFQKJQ-UHFFFAOYSA-N
MW523.61 g/mol
LogP3.34
Rot. Bonds6

About [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate

[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate (PubChem CID 2116975) has the molecular formula C27H29N3O6S and a molecular weight of 523.61 g/mol. Its IUPAC name is [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
PubChem CID2116975
Molecular FormulaC27H29N3O6S
Molecular Weight523.61 g/mol
Exact Mass523.18
IUPAC Name[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
SMILESO=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C27H29N3O6S/c31-24(19-8-11-21(12-9-19)37(34,35)29-14-4-2-5-15-29)18-36-27(33)20-10-13-22-23(17-20)28-25-7-3-1-6-16-30(25)26(22)32/h8-13,17H,1-7,14-16,18H2
InChIKeyFFIBMKKZVFQKJQ-UHFFFAOYSA-N
XLogP3.34
TPSA115.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
The IUPAC name of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate (CID 2116975) is [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
The canonical SMILES for [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate is O=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
The InChIKey is FFIBMKKZVFQKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O6S/c31-24(19-8-11-21(12-9-19)37(34,35)29-14-4-2-5-15-29)18-36-27(33)20-10-13-22-23(17-20)28-25-7-3-1-6-16-30(25)26(22)32/h8-13,17H,1-7,14-16,18H2.
What are the key properties of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate has a molecular weight of 523.61 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate is sourced from PubChem (CID 2116975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).