(3S)-1-[(1S,2S,4R)-4-(dimethylamino)-2-propylcyclohexyl]-3-[[6-(2-methoxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-one

C30H39N5O2 — CID 68770874

IUPAC(3S)-1-[(1S,2S,4R)-4-(dimethylamino)-2-propylcyclohexyl]-3-[[6-(2-methoxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-one
SMILESCCC[C@H]1C[C@H](N(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(-c4ccccc4OC)cc23)C1=O
InChIInChI=1S/C30H39N5O2/c1-5-8-21-17-22(34(2)3)12-14-27(21)35-16-15-26(30(35)36)33-29-24-18-20(11-13-25(24)31-19-32-29)23-9-6-7-10-28(23)37-4/h6-7,9-11,13,18-19,21-22,26-27H,5,8,12,14-17H2,1-4H3,(H,31,32,33)/t21-,22+,26-,27-/m0/s1
InChIKeyYYCQIDWQINLVGT-ZKBLBJRCSA-N
MW501.68 g/mol
LogP5.22
Rot. Bonds8

About (3S)-1-[(1S,2S,4R)-4-(dimethylamino)-2-propylcyclohexyl]-3-[[6-(2-methoxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-one

(3S)-1-[(1S,2S,4R)-4-(dimethylamino)-2-propylcyclohexyl]-3-[[6-(2-methoxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-one (PubChem CID 68770874) has the molecular formula C30H39N5O2 and a molecular weight of 501.68 g/mol. Its IUPAC name is (3S)-1-[(1S,2S,4R)-4-(dimethylamino)-2-propylcyclohexyl]-3-[[6-(2-methoxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-[(1S,2S,4R)-4-(dimethylamino)-2-propylcyclohexyl]-3-[[6-(2-methoxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-one
PubChem CID68770874
Molecular FormulaC30H39N5O2
Molecular Weight501.68 g/mol
Exact Mass501.31
IUPAC Name(3S)-1-[(1S,2S,4R)-4-(dimethylamino)-2-propylcyclohexyl]-3-[[6-(2-methoxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-one
SMILESCCC[C@H]1C[C@H](N(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(-c4ccccc4OC)cc23)C1=O
InChIInChI=1S/C30H39N5O2/c1-5-8-21-17-22(34(2)3)12-14-27(21)35-16-15-26(30(35)36)33-29-24-18-20(11-13-25(24)31-19-32-29)23-9-6-7-10-28(23)37-4/h6-7,9-11,13,18-19,21-22,26-27H,5,8,12,14-17H2,1-4H3,(H,31,32,33)/t21-,22+,26-,27-/m0/s1
InChIKeyYYCQIDWQINLVGT-ZKBLBJRCSA-N
XLogP5.22
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.68
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-1-[(1S,2S,4R)-4-(dimethylamino)-2-propylcyclohexyl]-3-[[6-(2-methoxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-one with MolForge

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Related Compounds

(3S)-3-[[6-(2-methoxyphenyl)quinazolin-4-yl]amino]-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one
CID 68765678
(3S)-1-[(1S,2R)-4-(dimethylamino)-2-propylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one
CID 42606673
(3S)-1-[(1S,2R,4R)-4-(dimethylamino)-2-propylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one
CID 68764890
1-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-methoxyquinazolin-4-yl)amino]pyrrolidin-2-one
CID 21088367
1-[(1S,2R,4R)-4-(tert-butylamino)-2-propylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one
CID 68766261
(3S)-3-[(6-chloroquinazolin-4-yl)amino]-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]pyrrolidin-2-one
CID 68767235
(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-(quinazolin-4-ylamino)pyrrolidin-2-one
CID 69034669
(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(propan-2-ylsulfonylmethyl)cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one
CID 42606912
(3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6,7-difluoroquinazolin-4-yl)amino]pyrrolidin-2-one
CID 69033964
2-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide
CID 90981307
6-(2-methoxyphenyl)-N-phenylquinazolin-4-amine
CID 3235342
(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-chloroquinazolin-4-yl)amino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 69036867

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1S,2S,4R)-4-(dimethylamino)-2-propylcyclohexyl]-3-[[6-(2-methoxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-one?
The IUPAC name of (3S)-1-[(1S,2S,4R)-4-(dimethylamino)-2-propylcyclohexyl]-3-[[6-(2-methoxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-one (CID 68770874) is (3S)-1-[(1S,2S,4R)-4-(dimethylamino)-2-propylcyclohexyl]-3-[[6-(2-methoxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-[(1S,2S,4R)-4-(dimethylamino)-2-propylcyclohexyl]-3-[[6-(2-methoxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-one?
The canonical SMILES for (3S)-1-[(1S,2S,4R)-4-(dimethylamino)-2-propylcyclohexyl]-3-[[6-(2-methoxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-one is CCC[C@H]1C[C@H](N(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(-c4ccccc4OC)cc23)C1=O.
What is the InChIKey of (3S)-1-[(1S,2S,4R)-4-(dimethylamino)-2-propylcyclohexyl]-3-[[6-(2-methoxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-one?
The InChIKey is YYCQIDWQINLVGT-ZKBLBJRCSA-N. The full InChI is InChI=1S/C30H39N5O2/c1-5-8-21-17-22(34(2)3)12-14-27(21)35-16-15-26(30(35)36)33-29-24-18-20(11-13-25(24)31-19-32-29)23-9-6-7-10-28(23)37-4/h6-7,9-11,13,18-19,21-22,26-27H,5,8,12,14-17H2,1-4H3,(H,31,32,33)/t21-,22+,26-,27-/m0/s1.
What are the key properties of (3S)-1-[(1S,2S,4R)-4-(dimethylamino)-2-propylcyclohexyl]-3-[[6-(2-methoxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-one?
(3S)-1-[(1S,2S,4R)-4-(dimethylamino)-2-propylcyclohexyl]-3-[[6-(2-methoxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-one has a molecular weight of 501.68 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1S,2S,4R)-4-(dimethylamino)-2-propylcyclohexyl]-3-[[6-(2-methoxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-one is sourced from PubChem (CID 68770874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).