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

C40H41BrClN3O2 — CID 11262602

IUPAC2-[[4-[(4-bromophenyl)methyl]phenyl]methyl]-8-[[(3S,4S)-1-(4-chlorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C(c1ccc(Cl)cc1)N1C[C@H](CN2CCC3(CC2)CCN(Cc2ccc(Cc4ccc(Br)cc4)cc2)C3=O)[C@@H](c2ccccc2)C1
InChIInChI=1S/C40H41BrClN3O2/c41-35-14-10-30(11-15-35)24-29-6-8-31(9-7-29)25-44-23-20-40(39(44)47)18-21-43(22-19-40)26-34-27-45(28-37(34)32-4-2-1-3-5-32)38(46)33-12-16-36(42)17-13-33/h1-17,34,37H,18-28H2/t34-,37+/m0/s1
InChIKeyUNPJBQUKGHYWGF-PIZIKKFZSA-N
MW711.14 g/mol
LogP8.06
Rot. Bonds8

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

2-[[4-[(4-bromophenyl)methyl]phenyl]methyl]-8-[[(3S,4S)-1-(4-chlorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 11262602) has the molecular formula C40H41BrClN3O2 and a molecular weight of 711.14 g/mol. Its IUPAC name is 2-[[4-[(4-bromophenyl)methyl]phenyl]methyl]-8-[[(3S,4S)-1-(4-chlorobenzoyl)-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-(4-chlorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID11262602
Molecular FormulaC40H41BrClN3O2
Molecular Weight711.14 g/mol
Exact Mass709.21
IUPAC Name2-[[4-[(4-bromophenyl)methyl]phenyl]methyl]-8-[[(3S,4S)-1-(4-chlorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C(c1ccc(Cl)cc1)N1C[C@H](CN2CCC3(CC2)CCN(Cc2ccc(Cc4ccc(Br)cc4)cc2)C3=O)[C@@H](c2ccccc2)C1
InChIInChI=1S/C40H41BrClN3O2/c41-35-14-10-30(11-15-35)24-29-6-8-31(9-7-29)25-44-23-20-40(39(44)47)18-21-43(22-19-40)26-34-27-45(28-37(34)32-4-2-1-3-5-32)38(46)33-12-16-36(42)17-13-33/h1-17,34,37H,18-28H2/t34-,37+/m0/s1
InChIKeyUNPJBQUKGHYWGF-PIZIKKFZSA-N
XLogP8.06
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.14
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

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
2-[(4-bromophenyl)methyl]-8-[[1-(cyclobutanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 67368147
2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-1-(2-methylpropanoyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 58981962
2-[(4-bromophenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-propanoylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
CID 67370429
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
2-[(4-chlorophenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-propanoylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 67367818
2-[(4-bromophenyl)methyl]-8-[[1-(2-methoxybenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 67367460
2-[(4-chlorophenyl)methyl]-8-[[(3S)-1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 58981984
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
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
2-[(4-methoxyphenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 11753026
8-[[1-(2-fluorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 67367832

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-bromophenyl)methyl]phenyl]methyl]-8-[[(3S,4S)-1-(4-chlorobenzoyl)-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-(4-chlorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one (CID 11262602) is 2-[[4-[(4-bromophenyl)methyl]phenyl]methyl]-8-[[(3S,4S)-1-(4-chlorobenzoyl)-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-(4-chlorobenzoyl)-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-(4-chlorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one is O=C(c1ccc(Cl)cc1)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-(4-chlorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is UNPJBQUKGHYWGF-PIZIKKFZSA-N. The full InChI is InChI=1S/C40H41BrClN3O2/c41-35-14-10-30(11-15-35)24-29-6-8-31(9-7-29)25-44-23-20-40(39(44)47)18-21-43(22-19-40)26-34-27-45(28-37(34)32-4-2-1-3-5-32)38(46)33-12-16-36(42)17-13-33/h1-17,34,37H,18-28H2/t34-,37+/m0/s1.
What are the key properties of 2-[[4-[(4-bromophenyl)methyl]phenyl]methyl]-8-[[(3S,4S)-1-(4-chlorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one?
2-[[4-[(4-bromophenyl)methyl]phenyl]methyl]-8-[[(3S,4S)-1-(4-chlorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 711.14 g/mol, XLogP of 8.06, 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-(4-chlorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 11262602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).