2-methyl-1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one

C23H35N3O — CID 134788199

IUPAC2-methyl-1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one
SMILESCC(C)C(=O)N1Cc2ccccc2CC2(CCCN(CC3CCNC3)C2)C1
InChIInChI=1S/C23H35N3O/c1-18(2)22(27)26-15-21-7-4-3-6-20(21)12-23(17-26)9-5-11-25(16-23)14-19-8-10-24-13-19/h3-4,6-7,18-19,24H,5,8-17H2,1-2H3
InChIKeyCBKSIIVMAYODMS-UHFFFAOYSA-N
MW369.55 g/mol
LogP2.92
Rot. Bonds3

About 2-methyl-1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one

2-methyl-1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one (PubChem CID 134788199) has the molecular formula C23H35N3O and a molecular weight of 369.55 g/mol. Its IUPAC name is 2-methyl-1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one
PubChem CID134788199
Molecular FormulaC23H35N3O
Molecular Weight369.55 g/mol
Exact Mass369.28
IUPAC Name2-methyl-1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one
SMILESCC(C)C(=O)N1Cc2ccccc2CC2(CCCN(CC3CCNC3)C2)C1
InChIInChI=1S/C23H35N3O/c1-18(2)22(27)26-15-21-7-4-3-6-20(21)12-23(17-26)9-5-11-25(16-23)14-19-8-10-24-13-19/h3-4,6-7,18-19,24H,5,8-17H2,1-2H3
InChIKeyCBKSIIVMAYODMS-UHFFFAOYSA-N
XLogP2.92
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-N-(biphenyl-2-ylmethyl)-N-(pyrrolidin-3-yl)isobutyramide
CID 11529874
N-Biphenyl-2-ylmethyl-N-(S)-pyrrolidin-3-yl-propionamide
CID 11536862
N-Biphenyl-2-ylmethyl-3-methyl-N-(S)-pyrrolidin-3-yl-butyramide
CID 11566229
N-Biphenyl-2-ylmethyl-N-(S)-pyrrolidin-3-yl-butyramide
CID 11616771
N-(2-Cyclopropyl-benzyl)-N-(S)-pyrrolidin-3-yl-isobutyramide
CID 11687843
8-(1-Phenyl-cyclohexyl)-4-propyl-2,8-diaza-spiro[4.5]decan-1-one
CID 44414717
Rac-8-[1-(4-fluoro-phenyl)-cyclohexyl]-4-propyl-2,8-diaza-spiro[4.5]decan-1-one
CID 44414876
N-(1-benzylpiperidin-4-yl)-2,2-dimethylpropanamide
CID 5074234
N-(2-Isopropyl-benzyl)-N-(S)-pyrrolidin-3-yl-isobutyramide
CID 44578263
N-Biphenyl-2-ylmethyl-N-(S)-pyrrolidin-3-yl-acetamide
CID 44578369
8-(1-Phenylcyclohexyl)-4-propyl-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
CID 45265820
1-benzyl-N-[2-ethyl-2-(4-fluorophenyl)butyl]piperidine-4-carboxamide
CID 54752459

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one (CID 134788199) is 2-methyl-1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one is CC(C)C(=O)N1Cc2ccccc2CC2(CCCN(CC3CCNC3)C2)C1.
What is the InChIKey of 2-methyl-1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one?
The InChIKey is CBKSIIVMAYODMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O/c1-18(2)22(27)26-15-21-7-4-3-6-20(21)12-23(17-26)9-5-11-25(16-23)14-19-8-10-24-13-19/h3-4,6-7,18-19,24H,5,8-17H2,1-2H3.
What are the key properties of 2-methyl-1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one?
2-methyl-1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one has a molecular weight of 369.55 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one is sourced from PubChem (CID 134788199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).