(3S,4R)-4-(4-methylpiperidine-1-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one

C28H36N2O5 — CID 93020735

IUPAC(3S,4R)-4-(4-methylpiperidine-1-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one
SMILESCCCN1C(=O)c2ccccc2[C@@H](C(=O)N2CCC(C)CC2)[C@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C28H36N2O5/c1-6-13-30-25(19-16-22(33-3)26(35-5)23(17-19)34-4)24(20-9-7-8-10-21(20)27(30)31)28(32)29-14-11-18(2)12-15-29/h7-10,16-18,24-25H,6,11-15H2,1-5H3/t24-,25-/m1/s1
InChIKeyKMXFGUIIGYSWLY-JWQCQUIFSA-N
MW480.61 g/mol
LogP4.66
Rot. Bonds7

About (3S,4R)-4-(4-methylpiperidine-1-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one

(3S,4R)-4-(4-methylpiperidine-1-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 93020735) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is (3S,4R)-4-(4-methylpiperidine-1-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name(3S,4R)-4-(4-methylpiperidine-1-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one
PubChem CID93020735
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Name(3S,4R)-4-(4-methylpiperidine-1-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one
SMILESCCCN1C(=O)c2ccccc2[C@@H](C(=O)N2CCC(C)CC2)[C@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C28H36N2O5/c1-6-13-30-25(19-16-22(33-3)26(35-5)23(17-19)34-4)24(20-9-7-8-10-21(20)27(30)31)28(32)29-14-11-18(2)12-15-29/h7-10,16-18,24-25H,6,11-15H2,1-5H3/t24-,25-/m1/s1
InChIKeyKMXFGUIIGYSWLY-JWQCQUIFSA-N
XLogP4.66
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,4R)-4-(4-methylpiperidine-1-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one with MolForge

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Related Compounds

4-(piperidine-1-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one
CID 46113406
(3R,4S)-4-(morpholine-4-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one
CID 93020726
(3R,4R)-4-(4-cyclopentylpiperazine-1-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one
CID 93020808
(3R,4S)-N-methyl-N-(1-methylpiperidin-4-yl)-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 93020770
(3S,4R)-N-cyclohexyl-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 93020699
(3S,4R)-N-(2-methoxyethyl)-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 93020743
(3S,4S)-N-(4-fluorophenyl)-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 93020705
(3R,4R)-N-(furan-2-ylmethyl)-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 93020696
4-(4-acetylpiperazine-1-carbonyl)-3-(1,3-benzodioxol-5-yl)-2-propyl-3,4-dihydroisoquinolin-1-one
CID 46113337
(2S)-3-propyl-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 1131631
(3S,4R)-2-methyl-1-oxo-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid
CID 10833023
(3R,4R)-3-[2-(4-methylcyclohexyl)oxypyrimidin-5-yl]-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 44591649

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-methylpiperidine-1-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of (3S,4R)-4-(4-methylpiperidine-1-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one (CID 93020735) is (3S,4R)-4-(4-methylpiperidine-1-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for (3S,4R)-4-(4-methylpiperidine-1-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for (3S,4R)-4-(4-methylpiperidine-1-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one is CCCN1C(=O)c2ccccc2[C@@H](C(=O)N2CCC(C)CC2)[C@H]1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (3S,4R)-4-(4-methylpiperidine-1-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is KMXFGUIIGYSWLY-JWQCQUIFSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-6-13-30-25(19-16-22(33-3)26(35-5)23(17-19)34-4)24(20-9-7-8-10-21(20)27(30)31)28(32)29-14-11-18(2)12-15-29/h7-10,16-18,24-25H,6,11-15H2,1-5H3/t24-,25-/m1/s1.
What are the key properties of (3S,4R)-4-(4-methylpiperidine-1-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one?
(3S,4R)-4-(4-methylpiperidine-1-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 480.61 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-methylpiperidine-1-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 93020735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).