2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-1-(2-cyclopentylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride

C33H43BrClN3O2 — CID 162324045

About 2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-1-(2-cyclopentylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride

2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-1-(2-cyclopentylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride (PubChem CID 162324045) has the molecular formula C33H43BrClN3O2 and a molecular weight of 629.08 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-1-(2-cyclopentylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-1-(2-cyclopentylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
• PubChem CID: 162324045
• Molecular Formula: C33H43BrClN3O2
• Molecular Weight: 629.08 g/mol
• Exact Mass: 627.22
• IUPAC Name: 2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-1-(2-cyclopentylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
• SMILES: Cl.O=C(CC1CCCC1)N1C[C@H](CN2CCC3(CC2)CCN(Cc2ccc(Br)cc2)C3=O)[C@@H](c2ccccc2)C1
• InChI: InChI=1S/C33H42BrN3O2.ClH/c34-29-12-10-26(11-13-29)21-36-19-16-33(32(36)39)14-17-35(18-15-33)22-28-23-37(31(38)20-25-6-4-5-7-25)24-30(28)27-8-2-1-3-9-27;/h1-3,8-13,25,28,30H,4-7,14-24H2;1H/t28-,30+;/m0./s1
• InChIKey: WVAVBFHKAWCKMF-VYVVXECBSA-N
• XLogP: 6.51
• TPSA: 43.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.08
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-1-(2-cyclopentylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?

The IUPAC name of 2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-1-(2-cyclopentylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride (CID 162324045) is 2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-1-(2-cyclopentylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride.

What is the SMILES notation for 2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-1-(2-cyclopentylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?

The canonical SMILES for 2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-1-(2-cyclopentylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride is Cl.O=C(CC1CCCC1)N1C[C@H](CN2CCC3(CC2)CCN(Cc2ccc(Br)cc2)C3=O)[C@@H](c2ccccc2)C1.

What is the InChIKey of 2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-1-(2-cyclopentylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?

The InChIKey is WVAVBFHKAWCKMF-VYVVXECBSA-N. The full InChI is InChI=1S/C33H42BrN3O2.ClH/c34-29-12-10-26(11-13-29)21-36-19-16-33(32(36)39)14-17-35(18-15-33)22-28-23-37(31(38)20-25-6-4-5-7-25)24-30(28)27-8-2-1-3-9-27;/h1-3,8-13,25,28,30H,4-7,14-24H2;1H/t28-,30+;/m0./s1.

What are the key properties of 2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-1-(2-cyclopentylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?

2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-1-(2-cyclopentylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride has a molecular weight of 629.08 g/mol, XLogP of 6.51, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-1-(2-cyclopentylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride is sourced from PubChem (CID 162324045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).