N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[acetyl(benzyl)amino]propanamide

C20H29N3O2 — CID 99845883

IUPACN-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[acetyl(benzyl)amino]propanamide
SMILESCC(=O)N(CCC(=O)N[C@H]1CCN2CCCC[C@@H]12)Cc1ccccc1
InChIInChI=1S/C20H29N3O2/c1-16(24)23(15-17-7-3-2-4-8-17)14-11-20(25)21-18-10-13-22-12-6-5-9-19(18)22/h2-4,7-8,18-19H,5-6,9-15H2,1H3,(H,21,25)/t18-,19-/m0/s1
InChIKeyVXDUKRBHWJGSMY-OALUTQOASA-N
MW343.47 g/mol
LogP2.17
Rot. Bonds6

About N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[acetyl(benzyl)amino]propanamide

N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[acetyl(benzyl)amino]propanamide (PubChem CID 99845883) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[acetyl(benzyl)amino]propanamide.

Molecular Properties

Compound NameN-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[acetyl(benzyl)amino]propanamide
PubChem CID99845883
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC NameN-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[acetyl(benzyl)amino]propanamide
SMILESCC(=O)N(CCC(=O)N[C@H]1CCN2CCCC[C@@H]12)Cc1ccccc1
InChIInChI=1S/C20H29N3O2/c1-16(24)23(15-17-7-3-2-4-8-17)14-11-20(25)21-18-10-13-22-12-6-5-9-19(18)22/h2-4,7-8,18-19H,5-6,9-15H2,1H3,(H,21,25)/t18-,19-/m0/s1
InChIKeyVXDUKRBHWJGSMY-OALUTQOASA-N
XLogP2.17
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[acetyl(benzyl)amino]propanamide
CID 96523023
3-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-benzyl-1-(2,2-difluoroethyl)urea
CID 97082093
3-[acetyl(benzyl)amino]-N-[(3S)-1-methylpiperidin-3-yl]propanamide
CID 96523044
4-[3-[acetyl(benzyl)amino]propanoylamino]cyclohexane-1-carboxylic acid
CID 119229266
3-[acetyl(benzyl)amino]-N-[(2S)-2-pyrrolidin-1-ylpropyl]propanamide
CID 95289837
3-[acetyl(benzyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113118228
benzyl N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]carbamate
CID 11425456
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-hydroxybutanamide
CID 79200616
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(ethylamino)propanamide
CID 62832914
N-benzyl-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]acetamide
CID 113118190
N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-thiophen-3-ylpropanamide
CID 94867277
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)acetamide
CID 60770068

Frequently Asked Questions

What is the IUPAC name of N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[acetyl(benzyl)amino]propanamide?
The IUPAC name of N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[acetyl(benzyl)amino]propanamide (CID 99845883) is N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[acetyl(benzyl)amino]propanamide.
What is the SMILES notation for N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[acetyl(benzyl)amino]propanamide?
The canonical SMILES for N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[acetyl(benzyl)amino]propanamide is CC(=O)N(CCC(=O)N[C@H]1CCN2CCCC[C@@H]12)Cc1ccccc1.
What is the InChIKey of N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[acetyl(benzyl)amino]propanamide?
The InChIKey is VXDUKRBHWJGSMY-OALUTQOASA-N. The full InChI is InChI=1S/C20H29N3O2/c1-16(24)23(15-17-7-3-2-4-8-17)14-11-20(25)21-18-10-13-22-12-6-5-9-19(18)22/h2-4,7-8,18-19H,5-6,9-15H2,1H3,(H,21,25)/t18-,19-/m0/s1.
What are the key properties of N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[acetyl(benzyl)amino]propanamide?
N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[acetyl(benzyl)amino]propanamide has a molecular weight of 343.47 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[acetyl(benzyl)amino]propanamide is sourced from PubChem (CID 99845883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).