N-[[(4aS)-1-methyl-2-oxo-4,5,6,7-tetrahydro-3H-quinolin-4a-yl]methyl]propanamide

C14H22N2O2 — CID 164642342

IUPACN-[[(4aS)-1-methyl-2-oxo-4,5,6,7-tetrahydro-3H-quinolin-4a-yl]methyl]propanamide
SMILESCCC(=O)NC[C@@]12CCCC=C1N(C)C(=O)CC2
InChIInChI=1S/C14H22N2O2/c1-3-12(17)15-10-14-8-5-4-6-11(14)16(2)13(18)7-9-14/h6H,3-5,7-10H2,1-2H3,(H,15,17)/t14-/m0/s1
InChIKeyPKJRRAPCAHBBQY-AWEZNQCLSA-N
MW250.34 g/mol
LogP1.82
Rot. Bonds3

About N-[[(4aS)-1-methyl-2-oxo-4,5,6,7-tetrahydro-3H-quinolin-4a-yl]methyl]propanamide

N-[[(4aS)-1-methyl-2-oxo-4,5,6,7-tetrahydro-3H-quinolin-4a-yl]methyl]propanamide (PubChem CID 164642342) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is N-[[(4aS)-1-methyl-2-oxo-4,5,6,7-tetrahydro-3H-quinolin-4a-yl]methyl]propanamide.

Molecular Properties

Compound NameN-[[(4aS)-1-methyl-2-oxo-4,5,6,7-tetrahydro-3H-quinolin-4a-yl]methyl]propanamide
PubChem CID164642342
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC NameN-[[(4aS)-1-methyl-2-oxo-4,5,6,7-tetrahydro-3H-quinolin-4a-yl]methyl]propanamide
SMILESCCC(=O)NC[C@@]12CCCC=C1N(C)C(=O)CC2
InChIInChI=1S/C14H22N2O2/c1-3-12(17)15-10-14-8-5-4-6-11(14)16(2)13(18)7-9-14/h6H,3-5,7-10H2,1-2H3,(H,15,17)/t14-/m0/s1
InChIKeyPKJRRAPCAHBBQY-AWEZNQCLSA-N
XLogP1.82
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[(4aS)-1-methyl-2-oxo-4,5,6,7-tetrahydro-3H-quinolin-4a-yl]methyl]propanamide?
The IUPAC name of N-[[(4aS)-1-methyl-2-oxo-4,5,6,7-tetrahydro-3H-quinolin-4a-yl]methyl]propanamide (CID 164642342) is N-[[(4aS)-1-methyl-2-oxo-4,5,6,7-tetrahydro-3H-quinolin-4a-yl]methyl]propanamide.
What is the SMILES notation for N-[[(4aS)-1-methyl-2-oxo-4,5,6,7-tetrahydro-3H-quinolin-4a-yl]methyl]propanamide?
The canonical SMILES for N-[[(4aS)-1-methyl-2-oxo-4,5,6,7-tetrahydro-3H-quinolin-4a-yl]methyl]propanamide is CCC(=O)NC[C@@]12CCCC=C1N(C)C(=O)CC2.
What is the InChIKey of N-[[(4aS)-1-methyl-2-oxo-4,5,6,7-tetrahydro-3H-quinolin-4a-yl]methyl]propanamide?
The InChIKey is PKJRRAPCAHBBQY-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-3-12(17)15-10-14-8-5-4-6-11(14)16(2)13(18)7-9-14/h6H,3-5,7-10H2,1-2H3,(H,15,17)/t14-/m0/s1.
What are the key properties of N-[[(4aS)-1-methyl-2-oxo-4,5,6,7-tetrahydro-3H-quinolin-4a-yl]methyl]propanamide?
N-[[(4aS)-1-methyl-2-oxo-4,5,6,7-tetrahydro-3H-quinolin-4a-yl]methyl]propanamide has a molecular weight of 250.34 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4aS)-1-methyl-2-oxo-4,5,6,7-tetrahydro-3H-quinolin-4a-yl]methyl]propanamide is sourced from PubChem (CID 164642342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).