(3S,3'R)-1'-benzyl-1-oxo-N-[[(3S)-piperidin-3-yl]methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,4'-pyrrolidine]-3'-carboxamide

C27H34N4O2 — CID 95797126

IUPAC(3S,3'R)-1'-benzyl-1-oxo-N-[[(3S)-piperidin-3-yl]methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,4'-pyrrolidine]-3'-carboxamide
SMILESO=C1N[C@]2(CCc3ccccc31)CN(Cc1ccccc1)C[C@H]2C(=O)NC[C@H]1CCCNC1
InChIInChI=1S/C27H34N4O2/c32-25-23-11-5-4-10-22(23)12-13-27(30-25)19-31(17-20-7-2-1-3-8-20)18-24(27)26(33)29-16-21-9-6-14-28-15-21/h1-5,7-8,10-11,21,24,28H,6,9,12-19H2,(H,29,33)(H,30,32)/t21-,24-,27+/m0/s1
InChIKeyJHTWEIXKVHWHKG-RCSBWOJUSA-N
MW446.60 g/mol
LogP2.35
Rot. Bonds5

About (3S,3'R)-1'-benzyl-1-oxo-N-[[(3S)-piperidin-3-yl]methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,4'-pyrrolidine]-3'-carboxamide

(3S,3'R)-1'-benzyl-1-oxo-N-[[(3S)-piperidin-3-yl]methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,4'-pyrrolidine]-3'-carboxamide (PubChem CID 95797126) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is (3S,3'R)-1'-benzyl-1-oxo-N-[[(3S)-piperidin-3-yl]methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,4'-pyrrolidine]-3'-carboxamide.

Molecular Properties

Compound Name(3S,3'R)-1'-benzyl-1-oxo-N-[[(3S)-piperidin-3-yl]methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,4'-pyrrolidine]-3'-carboxamide
PubChem CID95797126
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name(3S,3'R)-1'-benzyl-1-oxo-N-[[(3S)-piperidin-3-yl]methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,4'-pyrrolidine]-3'-carboxamide
SMILESO=C1N[C@]2(CCc3ccccc31)CN(Cc1ccccc1)C[C@H]2C(=O)NC[C@H]1CCCNC1
InChIInChI=1S/C27H34N4O2/c32-25-23-11-5-4-10-22(23)12-13-27(30-25)19-31(17-20-7-2-1-3-8-20)18-24(27)26(33)29-16-21-9-6-14-28-15-21/h1-5,7-8,10-11,21,24,28H,6,9,12-19H2,(H,29,33)(H,30,32)/t21-,24-,27+/m0/s1
InChIKeyJHTWEIXKVHWHKG-RCSBWOJUSA-N
XLogP2.35
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S,3'R)-1'-benzyl-1-oxo-N-[[(3S)-piperidin-3-yl]methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,4'-pyrrolidine]-3'-carboxamide with MolForge

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Related Compounds

(3S,4'R)-1'-benzyl-4'-(hydroxymethyl)spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 92574946
2-(4-benzylpiperazin-1-yl)-N-(piperidin-3-ylmethyl)acetamide
CID 119460598
2-(4-benzylpiperazin-1-yl)-N-(piperidin-3-ylmethyl)acetamide;dihydrochloride
CID 119460597
2-phenyl-N-[[(3R)-piperidin-3-yl]methyl]acetamide;hydrochloride
CID 166436266
1-benzyl-N-(2-piperidin-3-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119558260
N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119461032
N-[(1-benzylpiperidin-4-yl)methyl]-2,2-dichlorocyclopropane-1-carboxamide
CID 136579148
(3S)-1'-benzylspiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 92574801
1-[(4-methylphenyl)methyl]-5-oxo-N-(piperidin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 119461832
1-(2-phenylethyl)-3-[[(3S)-piperidin-3-yl]methyl]urea;hydrochloride
CID 165429715
(3S,3'R)-N-tert-butyl-1-oxo-1'-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]spiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide
CID 124824237
2-(4-benzylpiperazin-1-yl)-N-(2-piperidin-3-ylethyl)acetamide
CID 119555709

Frequently Asked Questions

What is the IUPAC name of (3S,3'R)-1'-benzyl-1-oxo-N-[[(3S)-piperidin-3-yl]methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,4'-pyrrolidine]-3'-carboxamide?
The IUPAC name of (3S,3'R)-1'-benzyl-1-oxo-N-[[(3S)-piperidin-3-yl]methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,4'-pyrrolidine]-3'-carboxamide (CID 95797126) is (3S,3'R)-1'-benzyl-1-oxo-N-[[(3S)-piperidin-3-yl]methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,4'-pyrrolidine]-3'-carboxamide.
What is the SMILES notation for (3S,3'R)-1'-benzyl-1-oxo-N-[[(3S)-piperidin-3-yl]methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,4'-pyrrolidine]-3'-carboxamide?
The canonical SMILES for (3S,3'R)-1'-benzyl-1-oxo-N-[[(3S)-piperidin-3-yl]methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,4'-pyrrolidine]-3'-carboxamide is O=C1N[C@]2(CCc3ccccc31)CN(Cc1ccccc1)C[C@H]2C(=O)NC[C@H]1CCCNC1.
What is the InChIKey of (3S,3'R)-1'-benzyl-1-oxo-N-[[(3S)-piperidin-3-yl]methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,4'-pyrrolidine]-3'-carboxamide?
The InChIKey is JHTWEIXKVHWHKG-RCSBWOJUSA-N. The full InChI is InChI=1S/C27H34N4O2/c32-25-23-11-5-4-10-22(23)12-13-27(30-25)19-31(17-20-7-2-1-3-8-20)18-24(27)26(33)29-16-21-9-6-14-28-15-21/h1-5,7-8,10-11,21,24,28H,6,9,12-19H2,(H,29,33)(H,30,32)/t21-,24-,27+/m0/s1.
What are the key properties of (3S,3'R)-1'-benzyl-1-oxo-N-[[(3S)-piperidin-3-yl]methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,4'-pyrrolidine]-3'-carboxamide?
(3S,3'R)-1'-benzyl-1-oxo-N-[[(3S)-piperidin-3-yl]methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,4'-pyrrolidine]-3'-carboxamide has a molecular weight of 446.60 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R)-1'-benzyl-1-oxo-N-[[(3S)-piperidin-3-yl]methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,4'-pyrrolidine]-3'-carboxamide is sourced from PubChem (CID 95797126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).