(4S)-4-(dimethylamino)-2,2-diphenyl-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pentan-1-one

C30H36N2O — CID 154665798

IUPAC(4S)-4-(dimethylamino)-2,2-diphenyl-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pentan-1-one
SMILESC[C@@H](CC(C(=O)c1cccc(CN2CCCC2)c1)(c1ccccc1)c1ccccc1)N(C)C
InChIInChI=1S/C30H36N2O/c1-24(31(2)3)22-30(27-15-6-4-7-16-27,28-17-8-5-9-18-28)29(33)26-14-12-13-25(21-26)23-32-19-10-11-20-32/h4-9,12-18,21,24H,10-11,19-20,22-23H2,1-3H3/t24-/m0/s1
InChIKeyWIIRDCQFXNYIDM-DEOSSOPVSA-N
MW440.63 g/mol
LogP5.79
Rot. Bonds9

About (4S)-4-(dimethylamino)-2,2-diphenyl-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pentan-1-one

(4S)-4-(dimethylamino)-2,2-diphenyl-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pentan-1-one (PubChem CID 154665798) has the molecular formula C30H36N2O and a molecular weight of 440.63 g/mol. Its IUPAC name is (4S)-4-(dimethylamino)-2,2-diphenyl-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pentan-1-one.

Molecular Properties

Compound Name(4S)-4-(dimethylamino)-2,2-diphenyl-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pentan-1-one
PubChem CID154665798
Molecular FormulaC30H36N2O
Molecular Weight440.63 g/mol
Exact Mass440.28
IUPAC Name(4S)-4-(dimethylamino)-2,2-diphenyl-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pentan-1-one
SMILESC[C@@H](CC(C(=O)c1cccc(CN2CCCC2)c1)(c1ccccc1)c1ccccc1)N(C)C
InChIInChI=1S/C30H36N2O/c1-24(31(2)3)22-30(27-15-6-4-7-16-27,28-17-8-5-9-18-28)29(33)26-14-12-13-25(21-26)23-32-19-10-11-20-32/h4-9,12-18,21,24H,10-11,19-20,22-23H2,1-3H3/t24-/m0/s1
InChIKeyWIIRDCQFXNYIDM-DEOSSOPVSA-N
XLogP5.79
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.63
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
4-(dimethylamino)-1-[2-(morpholin-4-ylmethyl)phenyl]-2,2-diphenylpentan-1-one
CID 155041263
(4S)-4-(dimethylamino)-2,2-diphenyl-1-(3,4,5-trimethoxyphenyl)pentan-1-one
CID 154665977
[3-(azetidin-1-ylmethyl)phenyl]-phenylmethanone
CID 24724838
2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]propanoic acid
CID 82043303
3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid
CID 62777259
(2S,3S)-3-methyl-2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]pentanoic acid
CID 92929044
(3,4-dimethylphenyl)-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 24724806
3-[[[3-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid
CID 122030822
3-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]benzoic acid
CID 122028578
3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]benzoic acid
CID 122028603

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(dimethylamino)-2,2-diphenyl-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pentan-1-one?
The IUPAC name of (4S)-4-(dimethylamino)-2,2-diphenyl-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pentan-1-one (CID 154665798) is (4S)-4-(dimethylamino)-2,2-diphenyl-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pentan-1-one.
What is the SMILES notation for (4S)-4-(dimethylamino)-2,2-diphenyl-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pentan-1-one?
The canonical SMILES for (4S)-4-(dimethylamino)-2,2-diphenyl-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pentan-1-one is C[C@@H](CC(C(=O)c1cccc(CN2CCCC2)c1)(c1ccccc1)c1ccccc1)N(C)C.
What is the InChIKey of (4S)-4-(dimethylamino)-2,2-diphenyl-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pentan-1-one?
The InChIKey is WIIRDCQFXNYIDM-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H36N2O/c1-24(31(2)3)22-30(27-15-6-4-7-16-27,28-17-8-5-9-18-28)29(33)26-14-12-13-25(21-26)23-32-19-10-11-20-32/h4-9,12-18,21,24H,10-11,19-20,22-23H2,1-3H3/t24-/m0/s1.
What are the key properties of (4S)-4-(dimethylamino)-2,2-diphenyl-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pentan-1-one?
(4S)-4-(dimethylamino)-2,2-diphenyl-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pentan-1-one has a molecular weight of 440.63 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(dimethylamino)-2,2-diphenyl-1-[3-(pyrrolidin-1-ylmethyl)phenyl]pentan-1-one is sourced from PubChem (CID 154665798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).