N-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]pyridine-2-carboxamide

C28H33N3O4 — CID 54587367

IUPACN-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]pyridine-2-carboxamide
SMILESCOc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CNC(=O)c2ccccn2)cc1
InChIInChI=1S/C28H33N3O4/c1-33-23-10-8-21(9-11-23)24-19-31(15-13-20-7-12-26(34-2)27(16-20)35-3)18-22(24)17-30-28(32)25-6-4-5-14-29-25/h4-12,14,16,22,24H,13,15,17-19H2,1-3H3,(H,30,32)/t22-,24+/m0/s1
InChIKeyHENMEGLHQXXFOB-LADGPHEKSA-N
MW475.59 g/mol
LogP3.80
Rot. Bonds10

About N-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]pyridine-2-carboxamide

N-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]pyridine-2-carboxamide (PubChem CID 54587367) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is N-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]pyridine-2-carboxamide
PubChem CID54587367
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC NameN-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]pyridine-2-carboxamide
SMILESCOc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CNC(=O)c2ccccn2)cc1
InChIInChI=1S/C28H33N3O4/c1-33-23-10-8-21(9-11-23)24-19-31(15-13-20-7-12-26(34-2)27(16-20)35-3)18-22(24)17-30-28(32)25-6-4-5-14-29-25/h4-12,14,16,22,24H,13,15,17-19H2,1-3H3,(H,30,32)/t22-,24+/m0/s1
InChIKeyHENMEGLHQXXFOB-LADGPHEKSA-N
XLogP3.80
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]pyridine-2-carboxamide?
The IUPAC name of N-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]pyridine-2-carboxamide (CID 54587367) is N-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]pyridine-2-carboxamide?
The canonical SMILES for N-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]pyridine-2-carboxamide is COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CNC(=O)c2ccccn2)cc1.
What is the InChIKey of N-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]pyridine-2-carboxamide?
The InChIKey is HENMEGLHQXXFOB-LADGPHEKSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-33-23-10-8-21(9-11-23)24-19-31(15-13-20-7-12-26(34-2)27(16-20)35-3)18-22(24)17-30-28(32)25-6-4-5-14-29-25/h4-12,14,16,22,24H,13,15,17-19H2,1-3H3,(H,30,32)/t22-,24+/m0/s1.
What are the key properties of N-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]pyridine-2-carboxamide?
N-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]pyridine-2-carboxamide has a molecular weight of 475.59 g/mol, XLogP of 3.80, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 54587367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).