(3S,4R)-N-cyclohexyl-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide

C28H36N2O5 — CID 93020699

IUPAC(3S,4R)-N-cyclohexyl-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCCN1C(=O)c2ccccc2[C@@H](C(=O)NC2CCCCC2)[C@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C28H36N2O5/c1-5-15-30-25(18-16-22(33-2)26(35-4)23(17-18)34-3)24(20-13-9-10-14-21(20)28(30)32)27(31)29-19-11-7-6-8-12-19/h9-10,13-14,16-17,19,24-25H,5-8,11-12,15H2,1-4H3,(H,29,31)/t24-,25-/m1/s1
InChIKeyVIFJGBNVTYRCDU-JWQCQUIFSA-N
MW480.61 g/mol
LogP4.85
Rot. Bonds8

About (3S,4R)-N-cyclohexyl-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide

(3S,4R)-N-cyclohexyl-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 93020699) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is (3S,4R)-N-cyclohexyl-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-cyclohexyl-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID93020699
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Name(3S,4R)-N-cyclohexyl-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCCN1C(=O)c2ccccc2[C@@H](C(=O)NC2CCCCC2)[C@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C28H36N2O5/c1-5-15-30-25(18-16-22(33-2)26(35-4)23(17-18)34-3)24(20-13-9-10-14-21(20)28(30)32)27(31)29-19-11-7-6-8-12-19/h9-10,13-14,16-17,19,24-25H,5-8,11-12,15H2,1-4H3,(H,29,31)/t24-,25-/m1/s1
InChIKeyVIFJGBNVTYRCDU-JWQCQUIFSA-N
XLogP4.85
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4R)-N-cyclohexyl-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide 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
(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)-4-(4-cyclopentylpiperazine-1-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one
CID 93020808
(3S,4R)-4-(4-methylpiperidine-1-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one
CID 93020735
(3R,4R)-N-(furan-2-ylmethyl)-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 93020696
(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
(3R,4S)-4-(morpholine-4-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one
CID 93020726
N-cyclohexyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 4076688
(3R,4R)-2-butyl-3-(3-chlorophenyl)-N-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 93020400
3-[3,5-bis(trifluoromethyl)phenyl]-N-cyclopentyl-1-oxo-2-(3-oxo-3-piperidin-1-ylpropyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 87989350
(3S,4R)-2-methyl-1-oxo-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid
CID 10833023

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-cyclohexyl-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4R)-N-cyclohexyl-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide (CID 93020699) is (3S,4R)-N-cyclohexyl-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4R)-N-cyclohexyl-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4R)-N-cyclohexyl-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide is CCCN1C(=O)c2ccccc2[C@@H](C(=O)NC2CCCCC2)[C@H]1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (3S,4R)-N-cyclohexyl-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is VIFJGBNVTYRCDU-JWQCQUIFSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-5-15-30-25(18-16-22(33-2)26(35-4)23(17-18)34-3)24(20-13-9-10-14-21(20)28(30)32)27(31)29-19-11-7-6-8-12-19/h9-10,13-14,16-17,19,24-25H,5-8,11-12,15H2,1-4H3,(H,29,31)/t24-,25-/m1/s1.
What are the key properties of (3S,4R)-N-cyclohexyl-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4R)-N-cyclohexyl-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 480.61 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-cyclohexyl-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 93020699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).