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

C30H37BrClN3O2 — CID 67368291

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

2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride (PubChem CID 67368291) has the molecular formula C30H37BrClN3O2 and a molecular weight of 587.00 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-1-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
• PubChem CID: 67368291
• Molecular Formula: C30H37BrClN3O2
• Molecular Weight: 587.00 g/mol
• Exact Mass: 585.18
• IUPAC Name: 2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
• SMILES: Cl.O=C(C1CC1)N1C[C@H](CN2CCC3(CC2)CCN(Cc2ccc(Br)cc2)C3=O)[C@@H](c2ccccc2)C1
• InChI: InChI=1S/C30H36BrN3O2.ClH/c31-26-10-6-22(7-11-26)18-33-17-14-30(29(33)36)12-15-32(16-13-30)19-25-20-34(28(35)24-8-9-24)21-27(25)23-4-2-1-3-5-23;/h1-7,10-11,24-25,27H,8-9,12-21H2;1H/t25-,27+;/m0./s1
• InChIKey: YOJAADRPZNVTQS-JDAAGFJYSA-N
• XLogP: 5.34
• TPSA: 43.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.00
LogP ≤ 5	5.34
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-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride (CID 67368291) is 2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-1-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride is Cl.O=C(C1CC1)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-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?

The InChIKey is YOJAADRPZNVTQS-JDAAGFJYSA-N. The full InChI is InChI=1S/C30H36BrN3O2.ClH/c31-26-10-6-22(7-11-26)18-33-17-14-30(29(33)36)12-15-32(16-13-30)19-25-20-34(28(35)24-8-9-24)21-27(25)23-4-2-1-3-5-23;/h1-7,10-11,24-25,27H,8-9,12-21H2;1H/t25-,27+;/m0./s1.

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

2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride has a molecular weight of 587.00 g/mol, XLogP of 5.34, 6 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-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride is sourced from PubChem (CID 67368291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).