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

C21H32N2O — CID 134347910

IUPAC(3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC(C)[C@@H](CC1CCCCC1)NC(=O)[C@H]1Cc2ccccc2CN1
InChIInChI=1S/C21H32N2O/c1-15(2)19(12-16-8-4-3-5-9-16)23-21(24)20-13-17-10-6-7-11-18(17)14-22-20/h6-7,10-11,15-16,19-20,22H,3-5,8-9,12-14H2,1-2H3,(H,23,24)/t19-,20-/m1/s1
InChIKeyWFOHLPKLIGSKCE-WOJBJXKFSA-N
MW328.50 g/mol
LogP3.81
Rot. Bonds5

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

(3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 134347910) has the molecular formula C21H32N2O and a molecular weight of 328.50 g/mol. Its IUPAC name is (3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID134347910
Molecular FormulaC21H32N2O
Molecular Weight328.50 g/mol
Exact Mass328.25
IUPAC Name(3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC(C)[C@@H](CC1CCCCC1)NC(=O)[C@H]1Cc2ccccc2CN1
InChIInChI=1S/C21H32N2O/c1-15(2)19(12-16-8-4-3-5-9-16)23-21(24)20-13-17-10-6-7-11-18(17)14-22-20/h6-7,10-11,15-16,19-20,22H,3-5,8-9,12-14H2,1-2H3,(H,23,24)/t19-,20-/m1/s1
InChIKeyWFOHLPKLIGSKCE-WOJBJXKFSA-N
XLogP3.81
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 134347910) is (3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CC(C)[C@@H](CC1CCCCC1)NC(=O)[C@H]1Cc2ccccc2CN1.
What is the InChIKey of (3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is WFOHLPKLIGSKCE-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H32N2O/c1-15(2)19(12-16-8-4-3-5-9-16)23-21(24)20-13-17-10-6-7-11-18(17)14-22-20/h6-7,10-11,15-16,19-20,22H,3-5,8-9,12-14H2,1-2H3,(H,23,24)/t19-,20-/m1/s1.
What are the key properties of (3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 328.50 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 134347910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).