(3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C21H32N2O2 — CID 134355469

IUPAC(3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC(C)[C@@H](CC1CCCCC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1
InChIInChI=1S/C21H32N2O2/c1-14(2)19(10-15-6-4-3-5-7-15)23-21(25)20-12-16-8-9-18(24)11-17(16)13-22-20/h8-9,11,14-15,19-20,22,24H,3-7,10,12-13H2,1-2H3,(H,23,25)/t19-,20-/m1/s1
InChIKeyMJZYLOZSZJXEHY-WOJBJXKFSA-N
MW344.50 g/mol
LogP3.52
Rot. Bonds5

About (3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 134355469) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is (3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID134355469
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name(3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC(C)[C@@H](CC1CCCCC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1
InChIInChI=1S/C21H32N2O2/c1-14(2)19(10-15-6-4-3-5-7-15)23-21(25)20-12-16-8-9-18(24)11-17(16)13-22-20/h8-9,11,14-15,19-20,22,24H,3-7,10,12-13H2,1-2H3,(H,23,25)/t19-,20-/m1/s1
InChIKeyMJZYLOZSZJXEHY-WOJBJXKFSA-N
XLogP3.52
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 134355469) is (3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CC(C)[C@@H](CC1CCCCC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1.
What is the InChIKey of (3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is MJZYLOZSZJXEHY-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-14(2)19(10-15-6-4-3-5-7-15)23-21(25)20-12-16-8-9-18(24)11-17(16)13-22-20/h8-9,11,14-15,19-20,22,24H,3-7,10,12-13H2,1-2H3,(H,23,25)/t19-,20-/m1/s1.
What are the key properties of (3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 344.50 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 134355469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).