3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]propanamide

C17H29N5O2 — CID 72909953

IUPAC3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]propanamide
SMILESCn1c(CCNC(=O)CC[C@@H]2CCCN3CCCC[C@H]23)n[nH]c1=O
InChIInChI=1S/C17H29N5O2/c1-21-15(19-20-17(21)24)9-10-18-16(23)8-7-13-5-4-12-22-11-3-2-6-14(13)22/h13-14H,2-12H2,1H3,(H,18,23)(H,20,24)/t13-,14+/m0/s1
InChIKeyBOBODEGKDPUHRI-UONOGXRCSA-N
MW335.45 g/mol
LogP0.81
Rot. Bonds6

About 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]propanamide

3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]propanamide (PubChem CID 72909953) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]propanamide
PubChem CID72909953
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]propanamide
SMILESCn1c(CCNC(=O)CC[C@@H]2CCCN3CCCC[C@H]23)n[nH]c1=O
InChIInChI=1S/C17H29N5O2/c1-21-15(19-20-17(21)24)9-10-18-16(23)8-7-13-5-4-12-22-11-3-2-6-14(13)22/h13-14H,2-12H2,1H3,(H,18,23)(H,20,24)/t13-,14+/m0/s1
InChIKeyBOBODEGKDPUHRI-UONOGXRCSA-N
XLogP0.81
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]propanamide?
The IUPAC name of 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]propanamide (CID 72909953) is 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]propanamide.
What is the SMILES notation for 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]propanamide?
The canonical SMILES for 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]propanamide is Cn1c(CCNC(=O)CC[C@@H]2CCCN3CCCC[C@H]23)n[nH]c1=O.
What is the InChIKey of 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]propanamide?
The InChIKey is BOBODEGKDPUHRI-UONOGXRCSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-21-15(19-20-17(21)24)9-10-18-16(23)8-7-13-5-4-12-22-11-3-2-6-14(13)22/h13-14H,2-12H2,1H3,(H,18,23)(H,20,24)/t13-,14+/m0/s1.
What are the key properties of 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]propanamide?
3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]propanamide has a molecular weight of 335.45 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]propanamide is sourced from PubChem (CID 72909953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).