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

C28H29FN2O5 — CID 93020705

IUPAC(3S,4S)-N-(4-fluorophenyl)-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(F)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C28H29FN2O5/c1-5-14-31-25(17-15-22(34-2)26(36-4)23(16-17)35-3)24(20-8-6-7-9-21(20)28(31)33)27(32)30-19-12-10-18(29)11-13-19/h6-13,15-16,24-25H,5,14H2,1-4H3,(H,30,32)/t24-,25+/m0/s1
InChIKeyVHHGHBDBRDOERR-LOSJGSFVSA-N
MW492.55 g/mol
LogP5.18
Rot. Bonds8

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

(3S,4S)-N-(4-fluorophenyl)-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 93020705) has the molecular formula C28H29FN2O5 and a molecular weight of 492.55 g/mol. Its IUPAC name is (3S,4S)-N-(4-fluorophenyl)-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-(4-fluorophenyl)-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID93020705
Molecular FormulaC28H29FN2O5
Molecular Weight492.55 g/mol
Exact Mass492.21
IUPAC Name(3S,4S)-N-(4-fluorophenyl)-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(F)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C28H29FN2O5/c1-5-14-31-25(17-15-22(34-2)26(36-4)23(16-17)35-3)24(20-8-6-7-9-21(20)28(31)33)27(32)30-19-12-10-18(29)11-13-19/h6-13,15-16,24-25H,5,14H2,1-4H3,(H,30,32)/t24-,25+/m0/s1
InChIKeyVHHGHBDBRDOERR-LOSJGSFVSA-N
XLogP5.18
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.55
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-N-(2-methoxyethyl)-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 93020743
(3S,4R)-N-cyclohexyl-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 93020699
(3R,4R)-N-(furan-2-ylmethyl)-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 93020696
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
(3S,4R)-4-(4-methylpiperidine-1-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one
CID 93020735
(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
2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 143540174
N-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 4141253
(3R,4R)-4-(4-cyclopentylpiperazine-1-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one
CID 93020808
3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 4677298
(3R,4S)-2-(2-methoxyethyl)-N-(4-methylphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020450

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(4-fluorophenyl)-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4S)-N-(4-fluorophenyl)-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide (CID 93020705) is (3S,4S)-N-(4-fluorophenyl)-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4S)-N-(4-fluorophenyl)-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4S)-N-(4-fluorophenyl)-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide is CCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(F)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (3S,4S)-N-(4-fluorophenyl)-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is VHHGHBDBRDOERR-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H29FN2O5/c1-5-14-31-25(17-15-22(34-2)26(36-4)23(16-17)35-3)24(20-8-6-7-9-21(20)28(31)33)27(32)30-19-12-10-18(29)11-13-19/h6-13,15-16,24-25H,5,14H2,1-4H3,(H,30,32)/t24-,25+/m0/s1.
What are the key properties of (3S,4S)-N-(4-fluorophenyl)-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4S)-N-(4-fluorophenyl)-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 492.55 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-(4-fluorophenyl)-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 93020705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).