4-[1'-(cyclopentylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]-4-oxobutanoic acid

C24H34N2O3 — CID 134790474

IUPAC4-[1'-(cyclopentylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1Cc2ccccc2CC2(CCCN(CC3CCCC3)C2)C1
InChIInChI=1S/C24H34N2O3/c27-22(10-11-23(28)29)26-16-21-9-4-3-8-20(21)14-24(18-26)12-5-13-25(17-24)15-19-6-1-2-7-19/h3-4,8-9,19H,1-2,5-7,10-18H2,(H,28,29)
InChIKeyPOIIWDBNVBKEPU-UHFFFAOYSA-N
MW398.55 g/mol
LogP3.71
Rot. Bonds5

About 4-[1'-(cyclopentylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]-4-oxobutanoic acid

4-[1'-(cyclopentylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]-4-oxobutanoic acid (PubChem CID 134790474) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is 4-[1'-(cyclopentylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1'-(cyclopentylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]-4-oxobutanoic acid
PubChem CID134790474
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name4-[1'-(cyclopentylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1Cc2ccccc2CC2(CCCN(CC3CCCC3)C2)C1
InChIInChI=1S/C24H34N2O3/c27-22(10-11-23(28)29)26-16-21-9-4-3-8-20(21)14-24(18-26)12-5-13-25(17-24)15-19-6-1-2-7-19/h3-4,8-9,19H,1-2,5-7,10-18H2,(H,28,29)
InChIKeyPOIIWDBNVBKEPU-UHFFFAOYSA-N
XLogP3.71
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[1'-(cyclopentylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]-3-oxopropyl]acetamide
CID 134787321
1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]ethanone
CID 134788250
1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one
CID 134789272
[1'-(cyclohexylmethyl)spiro[2,4-dihydroquinoline-3,3'-piperidine]-1-yl]-cyclopentylmethanone
CID 134788181
1-[1'-(piperidin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone
CID 134790197
(1-methylpiperidin-4-yl)-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]methanone
CID 134791187
cyclopentyl-[1'-(cyclopropylmethyl)spiro[2,4-dihydroquinoline-3,3'-piperidine]-1-yl]methanone
CID 134788894
4-(1-acetylspiro[2,4-dihydroquinoline-3,3'-piperidine]-1'-yl)-4-oxobutanoic acid
CID 134788711
4-[1-(cyclopentanecarbonyl)spiro[2,4-dihydroquinoline-3,3'-pyrrolidine]-1'-yl]-4-oxobutanoic acid
CID 134791170
1-[1'-(pyridin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]butan-1-one
CID 134787226
cyclohexanamine;4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid
CID 66525483
(3S)-1-(cyclopentylmethyl)-3-(4-phenylphenyl)piperidin-3-ol
CID 155405702

Frequently Asked Questions

What is the IUPAC name of 4-[1'-(cyclopentylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[1'-(cyclopentylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]-4-oxobutanoic acid (CID 134790474) is 4-[1'-(cyclopentylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[1'-(cyclopentylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[1'-(cyclopentylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1Cc2ccccc2CC2(CCCN(CC3CCCC3)C2)C1.
What is the InChIKey of 4-[1'-(cyclopentylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]-4-oxobutanoic acid?
The InChIKey is POIIWDBNVBKEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3/c27-22(10-11-23(28)29)26-16-21-9-4-3-8-20(21)14-24(18-26)12-5-13-25(17-24)15-19-6-1-2-7-19/h3-4,8-9,19H,1-2,5-7,10-18H2,(H,28,29).
What are the key properties of 4-[1'-(cyclopentylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]-4-oxobutanoic acid?
4-[1'-(cyclopentylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]-4-oxobutanoic acid has a molecular weight of 398.55 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1'-(cyclopentylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 134790474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).