N-[[3-[(3R,4S)-4-[2-(4-methoxyphenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]phenyl]methyl]pyridine-3-carboxamide

C28H32N4O3 — CID 129459378

IUPACN-[[3-[(3R,4S)-4-[2-(4-methoxyphenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]phenyl]methyl]pyridine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@@H]2CN(C)C[C@H]2c2cccc(CNC(=O)c3cccnc3)c2)cc1
InChIInChI=1S/C28H32N4O3/c1-32-18-25(26(19-32)28(34)30-14-12-20-8-10-24(35-2)11-9-20)22-6-3-5-21(15-22)16-31-27(33)23-7-4-13-29-17-23/h3-11,13,15,17,25-26H,12,14,16,18-19H2,1-2H3,(H,30,34)(H,31,33)/t25-,26+/m0/s1
InChIKeyXFYLPISSTAMLCV-IZZNHLLZSA-N
MW472.59 g/mol
LogP3.02
Rot. Bonds9

About N-[[3-[(3R,4S)-4-[2-(4-methoxyphenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]phenyl]methyl]pyridine-3-carboxamide

N-[[3-[(3R,4S)-4-[2-(4-methoxyphenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]phenyl]methyl]pyridine-3-carboxamide (PubChem CID 129459378) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is N-[[3-[(3R,4S)-4-[2-(4-methoxyphenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[3-[(3R,4S)-4-[2-(4-methoxyphenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]phenyl]methyl]pyridine-3-carboxamide
PubChem CID129459378
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC NameN-[[3-[(3R,4S)-4-[2-(4-methoxyphenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]phenyl]methyl]pyridine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@@H]2CN(C)C[C@H]2c2cccc(CNC(=O)c3cccnc3)c2)cc1
InChIInChI=1S/C28H32N4O3/c1-32-18-25(26(19-32)28(34)30-14-12-20-8-10-24(35-2)11-9-20)22-6-3-5-21(15-22)16-31-27(33)23-7-4-13-29-17-23/h3-11,13,15,17,25-26H,12,14,16,18-19H2,1-2H3,(H,30,34)(H,31,33)/t25-,26+/m0/s1
InChIKeyXFYLPISSTAMLCV-IZZNHLLZSA-N
XLogP3.02
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-[4-[2-(4-methoxyphenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]phenyl]methyl]pyridine-3-carboxamide
CID 110089023
(3R,4S)-4-[4-(benzamidomethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine-3-carboxamide
CID 124990587
4-[3-[(cyclopentylamino)methyl]phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine-3-carboxamide
CID 110089005
(3R,4S)-N-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 129456832
(3S,4S)-4-[4-[(cyclopropanecarbonylamino)methyl]phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine-3-carboxamide
CID 125022795
(3R,4R)-1-(4-methoxybenzoyl)-N-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93144938
(3S,4R)-1-(4-methoxybenzoyl)-N-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93144936
N-[2-(4-methoxyphenyl)ethyl]-3-(pyridin-3-ylamino)benzamide
CID 117087950
trans-(1R,2R)-N-[2-(4-methoxyphenyl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 896868
N-[2-(3-methoxyphenyl)ethyl]-1-(pyridine-3-carbonyl)piperidine-4-carboxamide
CID 113004742
N-[[4-[3-(4-methoxyphenyl)propanoylamino]phenyl]methyl]pyridine-3-carboxamide
CID 108925746
N-[2-[(4-methoxyphenyl)methylamino]ethyl]pyridine-3-carboxamide
CID 4238549

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3R,4S)-4-[2-(4-methoxyphenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-[[3-[(3R,4S)-4-[2-(4-methoxyphenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]phenyl]methyl]pyridine-3-carboxamide (CID 129459378) is N-[[3-[(3R,4S)-4-[2-(4-methoxyphenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[3-[(3R,4S)-4-[2-(4-methoxyphenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[3-[(3R,4S)-4-[2-(4-methoxyphenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]phenyl]methyl]pyridine-3-carboxamide is COc1ccc(CCNC(=O)[C@@H]2CN(C)C[C@H]2c2cccc(CNC(=O)c3cccnc3)c2)cc1.
What is the InChIKey of N-[[3-[(3R,4S)-4-[2-(4-methoxyphenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is XFYLPISSTAMLCV-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-32-18-25(26(19-32)28(34)30-14-12-20-8-10-24(35-2)11-9-20)22-6-3-5-21(15-22)16-31-27(33)23-7-4-13-29-17-23/h3-11,13,15,17,25-26H,12,14,16,18-19H2,1-2H3,(H,30,34)(H,31,33)/t25-,26+/m0/s1.
What are the key properties of N-[[3-[(3R,4S)-4-[2-(4-methoxyphenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]phenyl]methyl]pyridine-3-carboxamide?
N-[[3-[(3R,4S)-4-[2-(4-methoxyphenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 472.59 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3R,4S)-4-[2-(4-methoxyphenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 129459378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).