(5S,6S)-1-butyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-methoxyphenyl)piperidin-2-one

C26H32N2O3 — CID 51931364

IUPAC(5S,6S)-1-butyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-methoxyphenyl)piperidin-2-one
SMILESCCCCN1C(=O)CC[C@H](C(=O)N2CCc3ccccc3C2)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C26H32N2O3/c1-3-4-16-28-24(29)14-13-23(25(28)20-9-11-22(31-2)12-10-20)26(30)27-17-15-19-7-5-6-8-21(19)18-27/h5-12,23,25H,3-4,13-18H2,1-2H3/t23-,25+/m0/s1
InChIKeyNDLPEFINWNIEAB-UKILVPOCSA-N
MW420.55 g/mol
LogP4.36
Rot. Bonds6

About (5S,6S)-1-butyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-methoxyphenyl)piperidin-2-one

(5S,6S)-1-butyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-methoxyphenyl)piperidin-2-one (PubChem CID 51931364) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is (5S,6S)-1-butyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-methoxyphenyl)piperidin-2-one.

Molecular Properties

Compound Name(5S,6S)-1-butyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-methoxyphenyl)piperidin-2-one
PubChem CID51931364
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name(5S,6S)-1-butyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-methoxyphenyl)piperidin-2-one
SMILESCCCCN1C(=O)CC[C@H](C(=O)N2CCc3ccccc3C2)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C26H32N2O3/c1-3-4-16-28-24(29)14-13-23(25(28)20-9-11-22(31-2)12-10-20)26(30)27-17-15-19-7-5-6-8-21(19)18-27/h5-12,23,25H,3-4,13-18H2,1-2H3/t23-,25+/m0/s1
InChIKeyNDLPEFINWNIEAB-UKILVPOCSA-N
XLogP4.36
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5S,6S)-1-butyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-methoxyphenyl)piperidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S,6R)-1-butyl-6-(4-methoxyphenyl)-5-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]piperidin-2-one
CID 39951634
5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(2-methoxyphenyl)-1-(4-methoxyphenyl)piperidin-2-one
CID 134016755
1-butyl-4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-5-(4-methoxyphenyl)pyrrolidin-2-one
CID 55902291
4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-butyl-5-(4-methoxyphenyl)pyrrolidin-2-one;hydrochloride
CID 119409881
N-(4-acetylphenyl)-1-butyl-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 42886695
(5S,6R)-6-(4-methoxyphenyl)-1-methyl-5-(4-methylpiperidine-1-carbonyl)piperidin-2-one
CID 95740299
(2S,3S)-1-butyl-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 41183129
(2S,3S)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-[(1S)-1-pyridin-2-ylethyl]piperidine-3-carboxamide
CID 40712321
(4S,5S)-4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1-butyl-5-(4-methoxyphenyl)pyrrolidin-2-one
CID 30520323
(4S,5R)-4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1-butyl-5-(4-methoxyphenyl)pyrrolidin-2-one
CID 30520320
(5S,6S)-6-(4-methoxyphenyl)-1-methyl-5-(morpholine-4-carbonyl)piperidin-2-one
CID 95740230
(5R,6R)-6-(4-methoxyphenyl)-1-methyl-5-(morpholine-4-carbonyl)piperidin-2-one
CID 95740229

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-1-butyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-methoxyphenyl)piperidin-2-one?
The IUPAC name of (5S,6S)-1-butyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-methoxyphenyl)piperidin-2-one (CID 51931364) is (5S,6S)-1-butyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-methoxyphenyl)piperidin-2-one.
What is the SMILES notation for (5S,6S)-1-butyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-methoxyphenyl)piperidin-2-one?
The canonical SMILES for (5S,6S)-1-butyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-methoxyphenyl)piperidin-2-one is CCCCN1C(=O)CC[C@H](C(=O)N2CCc3ccccc3C2)[C@H]1c1ccc(OC)cc1.
What is the InChIKey of (5S,6S)-1-butyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-methoxyphenyl)piperidin-2-one?
The InChIKey is NDLPEFINWNIEAB-UKILVPOCSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-3-4-16-28-24(29)14-13-23(25(28)20-9-11-22(31-2)12-10-20)26(30)27-17-15-19-7-5-6-8-21(19)18-27/h5-12,23,25H,3-4,13-18H2,1-2H3/t23-,25+/m0/s1.
What are the key properties of (5S,6S)-1-butyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-methoxyphenyl)piperidin-2-one?
(5S,6S)-1-butyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-methoxyphenyl)piperidin-2-one has a molecular weight of 420.55 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-1-butyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-methoxyphenyl)piperidin-2-one is sourced from PubChem (CID 51931364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).