(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-ethyl-4-[(4-methoxy-2,3-dimethylphenyl)methylamino]pyrrolidine-2-carboxamide

C26H35N3O2 — CID 45214236

IUPAC(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-ethyl-4-[(4-methoxy-2,3-dimethylphenyl)methylamino]pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@@H](NCc2ccc(OC)c(C)c2C)CN1C1Cc2ccccc2C1
InChIInChI=1S/C26H35N3O2/c1-5-27-26(30)24-14-22(28-15-21-10-11-25(31-4)18(3)17(21)2)16-29(24)23-12-19-8-6-7-9-20(19)13-23/h6-11,22-24,28H,5,12-16H2,1-4H3,(H,27,30)/t22-,24+/m1/s1
InChIKeySPBXYKPTXDTJSV-VWNXMTODSA-N
MW421.59 g/mol
LogP3.15
Rot. Bonds7

About (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-ethyl-4-[(4-methoxy-2,3-dimethylphenyl)methylamino]pyrrolidine-2-carboxamide

(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-ethyl-4-[(4-methoxy-2,3-dimethylphenyl)methylamino]pyrrolidine-2-carboxamide (PubChem CID 45214236) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-ethyl-4-[(4-methoxy-2,3-dimethylphenyl)methylamino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-ethyl-4-[(4-methoxy-2,3-dimethylphenyl)methylamino]pyrrolidine-2-carboxamide
PubChem CID45214236
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Name(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-ethyl-4-[(4-methoxy-2,3-dimethylphenyl)methylamino]pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@@H](NCc2ccc(OC)c(C)c2C)CN1C1Cc2ccccc2C1
InChIInChI=1S/C26H35N3O2/c1-5-27-26(30)24-14-22(28-15-21-10-11-25(31-4)18(3)17(21)2)16-29(24)23-12-19-8-6-7-9-20(19)13-23/h6-11,22-24,28H,5,12-16H2,1-4H3,(H,27,30)/t22-,24+/m1/s1
InChIKeySPBXYKPTXDTJSV-VWNXMTODSA-N
XLogP3.15
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-ethyl-4-[(3-methoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 126466938
(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-ethyl-4-(propan-2-ylamino)pyrrolidine-2-carboxamide
CID 118757474
(2S,4S)-1-[(2-chlorophenyl)methyl]-N-ethyl-4-[(4-methoxynaphthalen-1-yl)methylamino]pyrrolidine-2-carboxamide
CID 118757919
(2S,4R)-4-[(2,5-difluorophenyl)methylamino]-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide
CID 45245777
(2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-[(3-methylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45183133
(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-[(3-methylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 29256708
(2S,4S)-4-[(3-chlorophenyl)methylamino]-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide
CID 45233557
(2S,4R)-4-[(2-chlorophenyl)methylamino]-N-ethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
CID 29256398
(2S,4R)-4-[(2-chloro-3-phenylprop-2-enyl)amino]-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 91940488
(2S,4R)-N-ethyl-4-[(2-fluorophenyl)methylamino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
CID 45215738
(2S,4R)-4-[(2,3-dimethoxyphenyl)methylamino]-N-ethyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 126464454
(2S,4S)-4-[(2,4-difluorophenyl)methylamino]-N-ethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
CID 29089077

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-ethyl-4-[(4-methoxy-2,3-dimethylphenyl)methylamino]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-ethyl-4-[(4-methoxy-2,3-dimethylphenyl)methylamino]pyrrolidine-2-carboxamide (CID 45214236) is (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-ethyl-4-[(4-methoxy-2,3-dimethylphenyl)methylamino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-ethyl-4-[(4-methoxy-2,3-dimethylphenyl)methylamino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-ethyl-4-[(4-methoxy-2,3-dimethylphenyl)methylamino]pyrrolidine-2-carboxamide is CCNC(=O)[C@@H]1C[C@@H](NCc2ccc(OC)c(C)c2C)CN1C1Cc2ccccc2C1.
What is the InChIKey of (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-ethyl-4-[(4-methoxy-2,3-dimethylphenyl)methylamino]pyrrolidine-2-carboxamide?
The InChIKey is SPBXYKPTXDTJSV-VWNXMTODSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-5-27-26(30)24-14-22(28-15-21-10-11-25(31-4)18(3)17(21)2)16-29(24)23-12-19-8-6-7-9-20(19)13-23/h6-11,22-24,28H,5,12-16H2,1-4H3,(H,27,30)/t22-,24+/m1/s1.
What are the key properties of (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-ethyl-4-[(4-methoxy-2,3-dimethylphenyl)methylamino]pyrrolidine-2-carboxamide?
(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-ethyl-4-[(4-methoxy-2,3-dimethylphenyl)methylamino]pyrrolidine-2-carboxamide has a molecular weight of 421.59 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-ethyl-4-[(4-methoxy-2,3-dimethylphenyl)methylamino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 45214236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).