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

C37H42BrN3O2 — CID 11479232

IUPAC2-[[4-[(4-bromophenyl)methyl]phenyl]methyl]-8-[[(3S,4S)-1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C(C1CC1)N1C[C@H](CN2CCC3(CC2)CCN(Cc2ccc(Cc4ccc(Br)cc4)cc2)C3=O)[C@@H](c2ccccc2)C1
InChIInChI=1S/C37H42BrN3O2/c38-33-14-10-28(11-15-33)22-27-6-8-29(9-7-27)23-40-21-18-37(36(40)43)16-19-39(20-17-37)24-32-25-41(35(42)31-12-13-31)26-34(32)30-4-2-1-3-5-30/h1-11,14-15,31-32,34H,12-13,16-26H2/t32-,34+/m0/s1
InChIKeySXXUSLRPHDYRCP-UZNNEEJFSA-N
MW640.67 g/mol
LogP6.51
Rot. Bonds8

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

2-[[4-[(4-bromophenyl)methyl]phenyl]methyl]-8-[[(3S,4S)-1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 11479232) has the molecular formula C37H42BrN3O2 and a molecular weight of 640.67 g/mol. Its IUPAC name is 2-[[4-[(4-bromophenyl)methyl]phenyl]methyl]-8-[[(3S,4S)-1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-[[4-[(4-bromophenyl)methyl]phenyl]methyl]-8-[[(3S,4S)-1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID11479232
Molecular FormulaC37H42BrN3O2
Molecular Weight640.67 g/mol
Exact Mass639.25
IUPAC Name2-[[4-[(4-bromophenyl)methyl]phenyl]methyl]-8-[[(3S,4S)-1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C(C1CC1)N1C[C@H](CN2CCC3(CC2)CCN(Cc2ccc(Cc4ccc(Br)cc4)cc2)C3=O)[C@@H](c2ccccc2)C1
InChIInChI=1S/C37H42BrN3O2/c38-33-14-10-28(11-15-33)22-27-6-8-29(9-7-27)23-40-21-18-37(36(40)43)16-19-39(20-17-37)24-32-25-41(35(42)31-12-13-31)26-34(32)30-4-2-1-3-5-30/h1-11,14-15,31-32,34H,12-13,16-26H2/t32-,34+/m0/s1
InChIKeySXXUSLRPHDYRCP-UZNNEEJFSA-N
XLogP6.51
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.67
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[[4-[(4-bromophenyl)methyl]phenyl]methyl]-8-[[(3S,4S)-1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-bromophenyl)methyl]phenyl]methyl]-8-[[(3S,4S)-1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 2-[[4-[(4-bromophenyl)methyl]phenyl]methyl]-8-[[(3S,4S)-1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one (CID 11479232) is 2-[[4-[(4-bromophenyl)methyl]phenyl]methyl]-8-[[(3S,4S)-1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-[[4-[(4-bromophenyl)methyl]phenyl]methyl]-8-[[(3S,4S)-1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 2-[[4-[(4-bromophenyl)methyl]phenyl]methyl]-8-[[(3S,4S)-1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one is O=C(C1CC1)N1C[C@H](CN2CCC3(CC2)CCN(Cc2ccc(Cc4ccc(Br)cc4)cc2)C3=O)[C@@H](c2ccccc2)C1.
What is the InChIKey of 2-[[4-[(4-bromophenyl)methyl]phenyl]methyl]-8-[[(3S,4S)-1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is SXXUSLRPHDYRCP-UZNNEEJFSA-N. The full InChI is InChI=1S/C37H42BrN3O2/c38-33-14-10-28(11-15-33)22-27-6-8-29(9-7-27)23-40-21-18-37(36(40)43)16-19-39(20-17-37)24-32-25-41(35(42)31-12-13-31)26-34(32)30-4-2-1-3-5-30/h1-11,14-15,31-32,34H,12-13,16-26H2/t32-,34+/m0/s1.
What are the key properties of 2-[[4-[(4-bromophenyl)methyl]phenyl]methyl]-8-[[(3S,4S)-1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one?
2-[[4-[(4-bromophenyl)methyl]phenyl]methyl]-8-[[(3S,4S)-1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 640.67 g/mol, XLogP of 6.51, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-bromophenyl)methyl]phenyl]methyl]-8-[[(3S,4S)-1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 11479232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).