(3S)-3-acetamido-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(4-methoxyphenyl)propanamide

C24H32N4O3 — CID 51954210

IUPAC(3S)-3-acetamido-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc([C@H](CC(=O)NCc2ccc(N3CCCCCC3)nc2)NC(C)=O)cc1
InChIInChI=1S/C24H32N4O3/c1-18(29)27-22(20-8-10-21(31-2)11-9-20)15-24(30)26-17-19-7-12-23(25-16-19)28-13-5-3-4-6-14-28/h7-12,16,22H,3-6,13-15,17H2,1-2H3,(H,26,30)(H,27,29)/t22-/m0/s1
InChIKeyBMIROQDUQZCVPE-QFIPXVFZSA-N
MW424.55 g/mol
LogP3.35
Rot. Bonds8

About (3S)-3-acetamido-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(4-methoxyphenyl)propanamide

(3S)-3-acetamido-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(4-methoxyphenyl)propanamide (PubChem CID 51954210) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is (3S)-3-acetamido-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name(3S)-3-acetamido-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(4-methoxyphenyl)propanamide
PubChem CID51954210
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name(3S)-3-acetamido-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc([C@H](CC(=O)NCc2ccc(N3CCCCCC3)nc2)NC(C)=O)cc1
InChIInChI=1S/C24H32N4O3/c1-18(29)27-22(20-8-10-21(31-2)11-9-20)15-24(30)26-17-19-7-12-23(25-16-19)28-13-5-3-4-6-14-28/h7-12,16,22H,3-6,13-15,17H2,1-2H3,(H,26,30)(H,27,29)/t22-/m0/s1
InChIKeyBMIROQDUQZCVPE-QFIPXVFZSA-N
XLogP3.35
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-acetamido-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(4-methoxyphenyl)propanamide with MolForge

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Related Compounds

3-acetamido-3-(4-methoxyphenyl)-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]propanamide
CID 78904885
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methoxyacetamide
CID 71842546
3-acetamido-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)propanamide
CID 78805890
3-acetamido-3-(4-chlorophenyl)-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]propanamide
CID 55709961
2-(3-methoxyphenyl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]acetamide
CID 38528215
(3R)-3-acetamido-3-(4-methoxyphenyl)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]propanamide
CID 34470758
(3S)-3-acetamido-N-[(3-fluoro-4-methylphenyl)methyl]-3-(4-methoxyphenyl)propanamide
CID 29491645
3-acetamido-N-[(3-fluoro-4-methylphenyl)methyl]-3-(4-methoxyphenyl)propanamide
CID 42925936
(3S)-3-acetamido-3-(4-methoxyphenyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]propanamide
CID 51950942
2,5-dimethoxy-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 37482299
1-[(3-methoxyphenyl)methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 36505121
4-(4-acetylphenoxy)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]butanamide
CID 38530939

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(4-methoxyphenyl)propanamide?
The IUPAC name of (3S)-3-acetamido-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(4-methoxyphenyl)propanamide (CID 51954210) is (3S)-3-acetamido-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for (3S)-3-acetamido-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for (3S)-3-acetamido-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(4-methoxyphenyl)propanamide is COc1ccc([C@H](CC(=O)NCc2ccc(N3CCCCCC3)nc2)NC(C)=O)cc1.
What is the InChIKey of (3S)-3-acetamido-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(4-methoxyphenyl)propanamide?
The InChIKey is BMIROQDUQZCVPE-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-18(29)27-22(20-8-10-21(31-2)11-9-20)15-24(30)26-17-19-7-12-23(25-16-19)28-13-5-3-4-6-14-28/h7-12,16,22H,3-6,13-15,17H2,1-2H3,(H,26,30)(H,27,29)/t22-/m0/s1.
What are the key properties of (3S)-3-acetamido-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(4-methoxyphenyl)propanamide?
(3S)-3-acetamido-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(4-methoxyphenyl)propanamide has a molecular weight of 424.55 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 51954210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).