[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] (3S)-1-(phenylcarbamoyl)piperidine-3-carboxylate

C29H29N3O4 — CID 95591572

IUPAC[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] (3S)-1-(phenylcarbamoyl)piperidine-3-carboxylate
SMILESO=C(OCC(=O)N1c2ccccc2CCc2ccccc21)[C@H]1CCCN(C(=O)Nc2ccccc2)C1
InChIInChI=1S/C29H29N3O4/c33-27(32-25-14-6-4-9-21(25)16-17-22-10-5-7-15-26(22)32)20-36-28(34)23-11-8-18-31(19-23)29(35)30-24-12-2-1-3-13-24/h1-7,9-10,12-15,23H,8,11,16-20H2,(H,30,35)/t23-/m0/s1
InChIKeyMMCPFHFCQIBLNA-QHCPKHFHSA-N
MW483.57 g/mol
LogP4.94
Rot. Bonds4

About [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] (3S)-1-(phenylcarbamoyl)piperidine-3-carboxylate

[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] (3S)-1-(phenylcarbamoyl)piperidine-3-carboxylate (PubChem CID 95591572) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] (3S)-1-(phenylcarbamoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Name[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] (3S)-1-(phenylcarbamoyl)piperidine-3-carboxylate
PubChem CID95591572
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Name[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] (3S)-1-(phenylcarbamoyl)piperidine-3-carboxylate
SMILESO=C(OCC(=O)N1c2ccccc2CCc2ccccc21)[C@H]1CCCN(C(=O)Nc2ccccc2)C1
InChIInChI=1S/C29H29N3O4/c33-27(32-25-14-6-4-9-21(25)16-17-22-10-5-7-15-26(22)32)20-36-28(34)23-11-8-18-31(19-23)29(35)30-24-12-2-1-3-13-24/h1-7,9-10,12-15,23H,8,11,16-20H2,(H,30,35)/t23-/m0/s1
InChIKeyMMCPFHFCQIBLNA-QHCPKHFHSA-N
XLogP4.94
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 1-butanoylpiperidine-3-carboxylate
CID 166192674
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] (3R)-1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 95351124
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7899074
[2-(4-acetamidophenyl)-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55426124
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55426324
[2-oxo-2-(2-phenylethylamino)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55426064
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55426149
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55426204
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55426147
(3R)-N-phenyl-3-(piperidine-1-carbonyl)piperidine-1-carboxamide
CID 8868811
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7899062
(3-carbamoylphenyl)methyl 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55634436

Frequently Asked Questions

What is the IUPAC name of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] (3S)-1-(phenylcarbamoyl)piperidine-3-carboxylate?
The IUPAC name of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] (3S)-1-(phenylcarbamoyl)piperidine-3-carboxylate (CID 95591572) is [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] (3S)-1-(phenylcarbamoyl)piperidine-3-carboxylate.
What is the SMILES notation for [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] (3S)-1-(phenylcarbamoyl)piperidine-3-carboxylate?
The canonical SMILES for [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] (3S)-1-(phenylcarbamoyl)piperidine-3-carboxylate is O=C(OCC(=O)N1c2ccccc2CCc2ccccc21)[C@H]1CCCN(C(=O)Nc2ccccc2)C1.
What is the InChIKey of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] (3S)-1-(phenylcarbamoyl)piperidine-3-carboxylate?
The InChIKey is MMCPFHFCQIBLNA-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H29N3O4/c33-27(32-25-14-6-4-9-21(25)16-17-22-10-5-7-15-26(22)32)20-36-28(34)23-11-8-18-31(19-23)29(35)30-24-12-2-1-3-13-24/h1-7,9-10,12-15,23H,8,11,16-20H2,(H,30,35)/t23-/m0/s1.
What are the key properties of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] (3S)-1-(phenylcarbamoyl)piperidine-3-carboxylate?
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] (3S)-1-(phenylcarbamoyl)piperidine-3-carboxylate has a molecular weight of 483.57 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] (3S)-1-(phenylcarbamoyl)piperidine-3-carboxylate is sourced from PubChem (CID 95591572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).