N-[[(3R,4S)-4-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide

C26H37N3O2 — CID 93000892

IUPACN-[[(3R,4S)-4-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide
SMILESCOc1cccc([C@H]2CN(Cc3ccncc3)C[C@@H]2CN(CC(C)C)C(=O)C(C)C)c1
InChIInChI=1S/C26H37N3O2/c1-19(2)14-29(26(30)20(3)4)17-23-16-28(15-21-9-11-27-12-10-21)18-25(23)22-7-6-8-24(13-22)31-5/h6-13,19-20,23,25H,14-18H2,1-5H3/t23-,25-/m1/s1
InChIKeyNQCIRBLFTLMGGH-ILBGXUMGSA-N
MW423.60 g/mol
LogP4.45
Rot. Bonds9

About N-[[(3R,4S)-4-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide

N-[[(3R,4S)-4-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide (PubChem CID 93000892) has the molecular formula C26H37N3O2 and a molecular weight of 423.60 g/mol. Its IUPAC name is N-[[(3R,4S)-4-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound NameN-[[(3R,4S)-4-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide
PubChem CID93000892
Molecular FormulaC26H37N3O2
Molecular Weight423.60 g/mol
Exact Mass423.29
IUPAC NameN-[[(3R,4S)-4-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide
SMILESCOc1cccc([C@H]2CN(Cc3ccncc3)C[C@@H]2CN(CC(C)C)C(=O)C(C)C)c1
InChIInChI=1S/C26H37N3O2/c1-19(2)14-29(26(30)20(3)4)17-23-16-28(15-21-9-11-27-12-10-21)18-25(23)22-7-6-8-24(13-22)31-5/h6-13,19-20,23,25H,14-18H2,1-5H3/t23-,25-/m1/s1
InChIKeyNQCIRBLFTLMGGH-ILBGXUMGSA-N
XLogP4.45
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-[(4-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 46071718
N-[[(3R,4R)-4-(3-methoxyphenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 98636231
N-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)acetamide
CID 129446757
4-fluoro-N-[[4-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
CID 42864009
N-[[4-(3-fluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 46037212
N-[[(3R,4R)-1-[(2-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
CID 98633174
N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide
CID 42869969
N-[[(3R,4R)-4-(3-methoxyphenyl)-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 93324073
N-[[(3R,4R)-1-[(3-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 100897552
N-(2-methoxyethyl)-N-[[4-(3-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide
CID 42869979
N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)acetamide
CID 129446905
4-fluoro-N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
CID 129428721

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,4S)-4-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide?
The IUPAC name of N-[[(3R,4S)-4-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide (CID 93000892) is N-[[(3R,4S)-4-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide.
What is the SMILES notation for N-[[(3R,4S)-4-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide?
The canonical SMILES for N-[[(3R,4S)-4-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide is COc1cccc([C@H]2CN(Cc3ccncc3)C[C@@H]2CN(CC(C)C)C(=O)C(C)C)c1.
What is the InChIKey of N-[[(3R,4S)-4-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide?
The InChIKey is NQCIRBLFTLMGGH-ILBGXUMGSA-N. The full InChI is InChI=1S/C26H37N3O2/c1-19(2)14-29(26(30)20(3)4)17-23-16-28(15-21-9-11-27-12-10-21)18-25(23)22-7-6-8-24(13-22)31-5/h6-13,19-20,23,25H,14-18H2,1-5H3/t23-,25-/m1/s1.
What are the key properties of N-[[(3R,4S)-4-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide?
N-[[(3R,4S)-4-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide has a molecular weight of 423.60 g/mol, XLogP of 4.45, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,4S)-4-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 93000892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).