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

C35H41BrClN3O2 — CID 162310121

IUPAC2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
SMILESCl.O=C(CCc1ccccc1)N1C[C@H](CN2CCC3(CC2)CCN(Cc2ccc(Br)cc2)C3=O)[C@@H](c2ccccc2)C1
InChIInChI=1S/C35H40BrN3O2.ClH/c36-31-14-11-28(12-15-31)23-38-22-19-35(34(38)41)17-20-37(21-18-35)24-30-25-39(26-32(30)29-9-5-2-6-10-29)33(40)16-13-27-7-3-1-4-8-27;/h1-12,14-15,30,32H,13,16-26H2;1H/t30-,32+;/m0./s1
InChIKeyAVPWNUDGLLNAOP-NHTOBFRPSA-N
MW651.09 g/mol
LogP6.56
Rot. Bonds8

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

2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride (PubChem CID 162310121) has the molecular formula C35H41BrClN3O2 and a molecular weight of 651.09 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
PubChem CID162310121
Molecular FormulaC35H41BrClN3O2
Molecular Weight651.09 g/mol
Exact Mass649.21
IUPAC Name2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
SMILESCl.O=C(CCc1ccccc1)N1C[C@H](CN2CCC3(CC2)CCN(Cc2ccc(Br)cc2)C3=O)[C@@H](c2ccccc2)C1
InChIInChI=1S/C35H40BrN3O2.ClH/c36-31-14-11-28(12-15-31)23-38-22-19-35(34(38)41)17-20-37(21-18-35)24-30-25-39(26-32(30)29-9-5-2-6-10-29)33(40)16-13-27-7-3-1-4-8-27;/h1-12,14-15,30,32H,13,16-26H2;1H/t30-,32+;/m0./s1
InChIKeyAVPWNUDGLLNAOP-NHTOBFRPSA-N
XLogP6.56
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.09
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?
The IUPAC name of 2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride (CID 162310121) is 2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-(3-phenylpropanoyl)pyrrolidin-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)-4-phenyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride is Cl.O=C(CCc1ccccc1)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)-4-phenyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?
The InChIKey is AVPWNUDGLLNAOP-NHTOBFRPSA-N. The full InChI is InChI=1S/C35H40BrN3O2.ClH/c36-31-14-11-28(12-15-31)23-38-22-19-35(34(38)41)17-20-37(21-18-35)24-30-25-39(26-32(30)29-9-5-2-6-10-29)33(40)16-13-27-7-3-1-4-8-27;/h1-12,14-15,30,32H,13,16-26H2;1H/t30-,32+;/m0./s1.
What are the key properties of 2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?
2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride has a molecular weight of 651.09 g/mol, XLogP of 6.56, 8 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)-4-phenyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride is sourced from PubChem (CID 162310121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).