1-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-N-methyl-4-N-propan-2-ylbenzene-1,4-dicarboxamide

C23H29N3O3 — CID 118929869

IUPAC1-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-N-methyl-4-N-propan-2-ylbenzene-1,4-dicarboxamide
SMILESCC(C)N(C)C(=O)c1ccc(C(=O)NC[C@@H](O)[C@@H]2Cc3ccccc3CN2)cc1
InChIInChI=1S/C23H29N3O3/c1-15(2)26(3)23(29)17-10-8-16(9-11-17)22(28)25-14-21(27)20-12-18-6-4-5-7-19(18)13-24-20/h4-11,15,20-21,24,27H,12-14H2,1-3H3,(H,25,28)/t20-,21+/m0/s1
InChIKeyRRDAZXWXYBSXTK-LEWJYISDSA-N
MW395.50 g/mol
LogP1.97
Rot. Bonds6

About 1-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-N-methyl-4-N-propan-2-ylbenzene-1,4-dicarboxamide

1-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-N-methyl-4-N-propan-2-ylbenzene-1,4-dicarboxamide (PubChem CID 118929869) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 1-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-N-methyl-4-N-propan-2-ylbenzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-N-methyl-4-N-propan-2-ylbenzene-1,4-dicarboxamide
PubChem CID118929869
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name1-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-N-methyl-4-N-propan-2-ylbenzene-1,4-dicarboxamide
SMILESCC(C)N(C)C(=O)c1ccc(C(=O)NC[C@@H](O)[C@@H]2Cc3ccccc3CN2)cc1
InChIInChI=1S/C23H29N3O3/c1-15(2)26(3)23(29)17-10-8-16(9-11-17)22(28)25-14-21(27)20-12-18-6-4-5-7-19(18)13-24-20/h4-11,15,20-21,24,27H,12-14H2,1-3H3,(H,25,28)/t20-,21+/m0/s1
InChIKeyRRDAZXWXYBSXTK-LEWJYISDSA-N
XLogP1.97
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-N-methyl-4-N-propan-2-ylbenzene-1,4-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-N-methyl-4-N-propan-2-ylbenzene-1,4-dicarboxamide?
The IUPAC name of 1-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-N-methyl-4-N-propan-2-ylbenzene-1,4-dicarboxamide (CID 118929869) is 1-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-N-methyl-4-N-propan-2-ylbenzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-N-methyl-4-N-propan-2-ylbenzene-1,4-dicarboxamide?
The canonical SMILES for 1-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-N-methyl-4-N-propan-2-ylbenzene-1,4-dicarboxamide is CC(C)N(C)C(=O)c1ccc(C(=O)NC[C@@H](O)[C@@H]2Cc3ccccc3CN2)cc1.
What is the InChIKey of 1-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-N-methyl-4-N-propan-2-ylbenzene-1,4-dicarboxamide?
The InChIKey is RRDAZXWXYBSXTK-LEWJYISDSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-15(2)26(3)23(29)17-10-8-16(9-11-17)22(28)25-14-21(27)20-12-18-6-4-5-7-19(18)13-24-20/h4-11,15,20-21,24,27H,12-14H2,1-3H3,(H,25,28)/t20-,21+/m0/s1.
What are the key properties of 1-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-N-methyl-4-N-propan-2-ylbenzene-1,4-dicarboxamide?
1-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-N-methyl-4-N-propan-2-ylbenzene-1,4-dicarboxamide has a molecular weight of 395.50 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-N-methyl-4-N-propan-2-ylbenzene-1,4-dicarboxamide is sourced from PubChem (CID 118929869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).