(3S)-N-[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C25H25N3O3 — CID 7632471

IUPAC(3S)-N-[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCOc1ccc(NC(=O)[C@H](NC(=O)[C@@H]2Cc3ccccc3CN2)c2ccccc2)cc1
InChIInChI=1S/C25H25N3O3/c1-31-21-13-11-20(12-14-21)27-25(30)23(17-7-3-2-4-8-17)28-24(29)22-15-18-9-5-6-10-19(18)16-26-22/h2-14,22-23,26H,15-16H2,1H3,(H,27,30)(H,28,29)/t22-,23+/m0/s1
InChIKeyPWZUGYRLXOMINL-XZOQPEGZSA-N
MW415.49 g/mol
LogP3.21
Rot. Bonds6

About (3S)-N-[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-N-[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 7632471) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is (3S)-N-[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID7632471
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name(3S)-N-[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCOc1ccc(NC(=O)[C@H](NC(=O)[C@@H]2Cc3ccccc3CN2)c2ccccc2)cc1
InChIInChI=1S/C25H25N3O3/c1-31-21-13-11-20(12-14-21)27-25(30)23(17-7-3-2-4-8-17)28-24(29)22-15-18-9-5-6-10-19(18)16-26-22/h2-14,22-23,26H,15-16H2,1H3,(H,27,30)(H,28,29)/t22-,23+/m0/s1
InChIKeyPWZUGYRLXOMINL-XZOQPEGZSA-N
XLogP3.21
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 7632471) is (3S)-N-[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is COc1ccc(NC(=O)[C@H](NC(=O)[C@@H]2Cc3ccccc3CN2)c2ccccc2)cc1.
What is the InChIKey of (3S)-N-[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is PWZUGYRLXOMINL-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-31-21-13-11-20(12-14-21)27-25(30)23(17-7-3-2-4-8-17)28-24(29)22-15-18-9-5-6-10-19(18)16-26-22/h2-14,22-23,26H,15-16H2,1H3,(H,27,30)(H,28,29)/t22-,23+/m0/s1.
What are the key properties of (3S)-N-[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 415.49 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 7632471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).