(3R,4R)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C23H27N3O5 — CID 51973492

IUPAC(3R,4R)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCNC(=O)CNC(=O)[C@@H]1c2ccccc2C(=O)N(C)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C23H27N3O5/c1-26-21(15-8-10-16(31-3)11-9-15)20(17-6-4-5-7-18(17)23(26)29)22(28)25-14-19(27)24-12-13-30-2/h4-11,20-21H,12-14H2,1-3H3,(H,24,27)(H,25,28)/t20-,21+/m1/s1
InChIKeyZKLDTXOYVZWTGM-RTWAWAEBSA-N
MW425.49 g/mol
LogP1.48
Rot. Bonds8

About (3R,4R)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 51973492) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is (3R,4R)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID51973492
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name(3R,4R)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCNC(=O)CNC(=O)[C@@H]1c2ccccc2C(=O)N(C)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C23H27N3O5/c1-26-21(15-8-10-16(31-3)11-9-15)20(17-6-4-5-7-18(17)23(26)29)22(28)25-14-19(27)24-12-13-30-2/h4-11,20-21H,12-14H2,1-3H3,(H,24,27)(H,25,28)/t20-,21+/m1/s1
InChIKeyZKLDTXOYVZWTGM-RTWAWAEBSA-N
XLogP1.48
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4R)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 51973492) is (3R,4R)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4R)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4R)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is COCCNC(=O)CNC(=O)[C@@H]1c2ccccc2C(=O)N(C)[C@H]1c1ccc(OC)cc1.
What is the InChIKey of (3R,4R)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is ZKLDTXOYVZWTGM-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-26-21(15-8-10-16(31-3)11-9-15)20(17-6-4-5-7-18(17)23(26)29)22(28)25-14-19(27)24-12-13-30-2/h4-11,20-21H,12-14H2,1-3H3,(H,24,27)(H,25,28)/t20-,21+/m1/s1.
What are the key properties of (3R,4R)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4R)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 425.49 g/mol, XLogP of 1.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 51973492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).