(3S,4S)-4-[4-[(cyclopropanecarbonylamino)methyl]phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine-3-carboxamide

C26H33N3O3 — CID 125022795

IUPAC(3S,4S)-4-[4-[(cyclopropanecarbonylamino)methyl]phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@@H]2CN(C)C[C@@H]2c2ccc(CNC(=O)C3CC3)cc2)cc1
InChIInChI=1S/C26H33N3O3/c1-29-16-23(20-7-3-19(4-8-20)15-28-25(30)21-9-10-21)24(17-29)26(31)27-14-13-18-5-11-22(32-2)12-6-18/h3-8,11-12,21,23-24H,9-10,13-17H2,1-2H3,(H,27,31)(H,28,30)/t23-,24-/m1/s1
InChIKeyYTAVMCCXYRGBOI-DNQXCXABSA-N
MW435.57 g/mol
LogP2.73
Rot. Bonds9

About (3S,4S)-4-[4-[(cyclopropanecarbonylamino)methyl]phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine-3-carboxamide

(3S,4S)-4-[4-[(cyclopropanecarbonylamino)methyl]phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine-3-carboxamide (PubChem CID 125022795) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is (3S,4S)-4-[4-[(cyclopropanecarbonylamino)methyl]phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-4-[4-[(cyclopropanecarbonylamino)methyl]phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine-3-carboxamide
PubChem CID125022795
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name(3S,4S)-4-[4-[(cyclopropanecarbonylamino)methyl]phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@@H]2CN(C)C[C@@H]2c2ccc(CNC(=O)C3CC3)cc2)cc1
InChIInChI=1S/C26H33N3O3/c1-29-16-23(20-7-3-19(4-8-20)15-28-25(30)21-9-10-21)24(17-29)26(31)27-14-13-18-5-11-22(32-2)12-6-18/h3-8,11-12,21,23-24H,9-10,13-17H2,1-2H3,(H,27,31)(H,28,30)/t23-,24-/m1/s1
InChIKeyYTAVMCCXYRGBOI-DNQXCXABSA-N
XLogP2.73
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-4-[4-(benzamidomethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine-3-carboxamide
CID 124990587
N-[[4-[4-[2-(4-methoxyphenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]phenyl]methyl]pyridine-3-carboxamide
CID 110089023
4-[2-(4-methoxyphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672169
(3R,4S)-N-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 129456832
4-[3-[(cyclopentylamino)methyl]phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine-3-carboxamide
CID 110089005
trans-(1R,2R)-N-[2-(4-methoxyphenyl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 896868
N-[[3-[(3R,4S)-4-[2-(4-methoxyphenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]phenyl]methyl]pyridine-3-carboxamide
CID 129459378
1-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[(4-methoxyphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109146370
N-[(4-methoxyphenyl)methyl]-1-(3-phenylpropyl)piperidine-4-carboxamide
CID 41201070
N-[2-(4-methoxyphenyl)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55713699
N-[(4-methoxyphenyl)methyl]-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145605
(3R,4S)-1-methyl-N-[(4-methylphenyl)methyl]-4-phenylpyrrolidine-3-carboxamide
CID 100816285

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[4-[(cyclopropanecarbonylamino)methyl]phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-4-[4-[(cyclopropanecarbonylamino)methyl]phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine-3-carboxamide (CID 125022795) is (3S,4S)-4-[4-[(cyclopropanecarbonylamino)methyl]phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-4-[4-[(cyclopropanecarbonylamino)methyl]phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-4-[4-[(cyclopropanecarbonylamino)methyl]phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine-3-carboxamide is COc1ccc(CCNC(=O)[C@@H]2CN(C)C[C@@H]2c2ccc(CNC(=O)C3CC3)cc2)cc1.
What is the InChIKey of (3S,4S)-4-[4-[(cyclopropanecarbonylamino)methyl]phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine-3-carboxamide?
The InChIKey is YTAVMCCXYRGBOI-DNQXCXABSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-29-16-23(20-7-3-19(4-8-20)15-28-25(30)21-9-10-21)24(17-29)26(31)27-14-13-18-5-11-22(32-2)12-6-18/h3-8,11-12,21,23-24H,9-10,13-17H2,1-2H3,(H,27,31)(H,28,30)/t23-,24-/m1/s1.
What are the key properties of (3S,4S)-4-[4-[(cyclopropanecarbonylamino)methyl]phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine-3-carboxamide?
(3S,4S)-4-[4-[(cyclopropanecarbonylamino)methyl]phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine-3-carboxamide has a molecular weight of 435.57 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[4-[(cyclopropanecarbonylamino)methyl]phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 125022795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).