N-[(10aS,11S)-2,3,4,10a,11,11a-hexahydro-1H-benzo[b]quinolizin-11-yl]butanamide

C17H24N2O — CID 22960932

IUPACN-[(10aS,11S)-2,3,4,10a,11,11a-hexahydro-1H-benzo[b]quinolizin-11-yl]butanamide
SMILESCCCC(=O)N[C@@H]1C2CCCCN2C=C2C=CC=C[C@@H]21
InChIInChI=1S/C17H24N2O/c1-2-7-16(20)18-17-14-9-4-3-8-13(14)12-19-11-6-5-10-15(17)19/h3-4,8-9,12,14-15,17H,2,5-7,10-11H2,1H3,(H,18,20)/t14-,15?,17-/m0/s1
InChIKeyOWWNIUGMYLLNIA-AYWPPYMVSA-N
MW272.39 g/mol
LogP2.77
Rot. Bonds3

About N-[(10aS,11S)-2,3,4,10a,11,11a-hexahydro-1H-benzo[b]quinolizin-11-yl]butanamide

N-[(10aS,11S)-2,3,4,10a,11,11a-hexahydro-1H-benzo[b]quinolizin-11-yl]butanamide (PubChem CID 22960932) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is N-[(10aS,11S)-2,3,4,10a,11,11a-hexahydro-1H-benzo[b]quinolizin-11-yl]butanamide.

Molecular Properties

Compound NameN-[(10aS,11S)-2,3,4,10a,11,11a-hexahydro-1H-benzo[b]quinolizin-11-yl]butanamide
PubChem CID22960932
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC NameN-[(10aS,11S)-2,3,4,10a,11,11a-hexahydro-1H-benzo[b]quinolizin-11-yl]butanamide
SMILESCCCC(=O)N[C@@H]1C2CCCCN2C=C2C=CC=C[C@@H]21
InChIInChI=1S/C17H24N2O/c1-2-7-16(20)18-17-14-9-4-3-8-13(14)12-19-11-6-5-10-15(17)19/h3-4,8-9,12,14-15,17H,2,5-7,10-11H2,1H3,(H,18,20)/t14-,15?,17-/m0/s1
InChIKeyOWWNIUGMYLLNIA-AYWPPYMVSA-N
XLogP2.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(10aS,11S)-2,3,4,10a,11,11a-hexahydro-1H-benzo[b]quinolizin-11-yl]butanamide?
The IUPAC name of N-[(10aS,11S)-2,3,4,10a,11,11a-hexahydro-1H-benzo[b]quinolizin-11-yl]butanamide (CID 22960932) is N-[(10aS,11S)-2,3,4,10a,11,11a-hexahydro-1H-benzo[b]quinolizin-11-yl]butanamide.
What is the SMILES notation for N-[(10aS,11S)-2,3,4,10a,11,11a-hexahydro-1H-benzo[b]quinolizin-11-yl]butanamide?
The canonical SMILES for N-[(10aS,11S)-2,3,4,10a,11,11a-hexahydro-1H-benzo[b]quinolizin-11-yl]butanamide is CCCC(=O)N[C@@H]1C2CCCCN2C=C2C=CC=C[C@@H]21.
What is the InChIKey of N-[(10aS,11S)-2,3,4,10a,11,11a-hexahydro-1H-benzo[b]quinolizin-11-yl]butanamide?
The InChIKey is OWWNIUGMYLLNIA-AYWPPYMVSA-N. The full InChI is InChI=1S/C17H24N2O/c1-2-7-16(20)18-17-14-9-4-3-8-13(14)12-19-11-6-5-10-15(17)19/h3-4,8-9,12,14-15,17H,2,5-7,10-11H2,1H3,(H,18,20)/t14-,15?,17-/m0/s1.
What are the key properties of N-[(10aS,11S)-2,3,4,10a,11,11a-hexahydro-1H-benzo[b]quinolizin-11-yl]butanamide?
N-[(10aS,11S)-2,3,4,10a,11,11a-hexahydro-1H-benzo[b]quinolizin-11-yl]butanamide has a molecular weight of 272.39 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(10aS,11S)-2,3,4,10a,11,11a-hexahydro-1H-benzo[b]quinolizin-11-yl]butanamide is sourced from PubChem (CID 22960932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).