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

C27H30N2O6 — CID 93020696

IUPAC(3R,4R)-N-(furan-2-ylmethyl)-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCCN1C(=O)c2ccccc2[C@@H](C(=O)NCc2ccco2)[C@@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C27H30N2O6/c1-5-12-29-24(17-14-21(32-2)25(34-4)22(15-17)33-3)23(19-10-6-7-11-20(19)27(29)31)26(30)28-16-18-9-8-13-35-18/h6-11,13-15,23-24H,5,12,16H2,1-4H3,(H,28,30)/t23-,24+/m1/s1
InChIKeySFBINICINODWEB-RPWUZVMVSA-N
MW478.55 g/mol
LogP4.31
Rot. Bonds9

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

(3R,4R)-N-(furan-2-ylmethyl)-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 93020696) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is (3R,4R)-N-(furan-2-ylmethyl)-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-(furan-2-ylmethyl)-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID93020696
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Name(3R,4R)-N-(furan-2-ylmethyl)-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCCN1C(=O)c2ccccc2[C@@H](C(=O)NCc2ccco2)[C@@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C27H30N2O6/c1-5-12-29-24(17-14-21(32-2)25(34-4)22(15-17)33-3)23(19-10-6-7-11-20(19)27(29)31)26(30)28-16-18-9-8-13-35-18/h6-11,13-15,23-24H,5,12,16H2,1-4H3,(H,28,30)/t23-,24+/m1/s1
InChIKeySFBINICINODWEB-RPWUZVMVSA-N
XLogP4.31
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
(3S,4S)-N-(4-fluorophenyl)-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 93020705
(3R,4S)-4-(morpholine-4-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one
CID 93020726
4-(piperidine-1-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one
CID 46113406
(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
(3S,4S)-3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 87988932
(3R,4R)-4-(4-cyclopentylpiperazine-1-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one
CID 93020808
2-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 87989137
3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 10461763
3-[3,5-bis(trifluoromethyl)phenyl]-2-(furan-2-ylmethyl)-N-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 87456919

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-(furan-2-ylmethyl)-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4R)-N-(furan-2-ylmethyl)-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide (CID 93020696) is (3R,4R)-N-(furan-2-ylmethyl)-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4R)-N-(furan-2-ylmethyl)-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4R)-N-(furan-2-ylmethyl)-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide is CCCN1C(=O)c2ccccc2[C@@H](C(=O)NCc2ccco2)[C@@H]1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (3R,4R)-N-(furan-2-ylmethyl)-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is SFBINICINODWEB-RPWUZVMVSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-5-12-29-24(17-14-21(32-2)25(34-4)22(15-17)33-3)23(19-10-6-7-11-20(19)27(29)31)26(30)28-16-18-9-8-13-35-18/h6-11,13-15,23-24H,5,12,16H2,1-4H3,(H,28,30)/t23-,24+/m1/s1.
What are the key properties of (3R,4R)-N-(furan-2-ylmethyl)-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4R)-N-(furan-2-ylmethyl)-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 478.55 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-(furan-2-ylmethyl)-1-oxo-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 93020696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).