(3S)-N-[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C22H27N3O2 — CID 7631906

IUPAC(3S)-N-[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC(C)c1ccc(NC(=O)[C@@H](C)NC(=O)[C@@H]2Cc3ccccc3CN2)cc1
InChIInChI=1S/C22H27N3O2/c1-14(2)16-8-10-19(11-9-16)25-21(26)15(3)24-22(27)20-12-17-6-4-5-7-18(17)13-23-20/h4-11,14-15,20,23H,12-13H2,1-3H3,(H,24,27)(H,25,26)/t15-,20+/m1/s1
InChIKeyJRLRWHOUJPGDRJ-QRWLVFNGSA-N
MW365.48 g/mol
LogP2.97
Rot. Bonds5

About (3S)-N-[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-N-[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 7631906) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is (3S)-N-[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID7631906
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name(3S)-N-[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC(C)c1ccc(NC(=O)[C@@H](C)NC(=O)[C@@H]2Cc3ccccc3CN2)cc1
InChIInChI=1S/C22H27N3O2/c1-14(2)16-8-10-19(11-9-16)25-21(26)15(3)24-22(27)20-12-17-6-4-5-7-18(17)13-23-20/h4-11,14-15,20,23H,12-13H2,1-3H3,(H,24,27)(H,25,26)/t15-,20+/m1/s1
InChIKeyJRLRWHOUJPGDRJ-QRWLVFNGSA-N
XLogP2.97
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 7631906) is (3S)-N-[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CC(C)c1ccc(NC(=O)[C@@H](C)NC(=O)[C@@H]2Cc3ccccc3CN2)cc1.
What is the InChIKey of (3S)-N-[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is JRLRWHOUJPGDRJ-QRWLVFNGSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-14(2)16-8-10-19(11-9-16)25-21(26)15(3)24-22(27)20-12-17-6-4-5-7-18(17)13-23-20/h4-11,14-15,20,23H,12-13H2,1-3H3,(H,24,27)(H,25,26)/t15-,20+/m1/s1.
What are the key properties of (3S)-N-[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 365.48 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 7631906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).