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

C22H34N2O2 — CID 134355528

IUPAC(3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCOc1ccc2c(c1)CN[C@@H](C(=O)N[C@H](CC1CCCCC1)C(C)C)C2
InChIInChI=1S/C22H34N2O2/c1-15(2)20(11-16-7-5-4-6-8-16)24-22(25)21-13-17-9-10-19(26-3)12-18(17)14-23-21/h9-10,12,15-16,20-21,23H,4-8,11,13-14H2,1-3H3,(H,24,25)/t20-,21-/m1/s1
InChIKeyJBVDDVPBOZJGAX-NHCUHLMSSA-N
MW358.53 g/mol
LogP3.82
Rot. Bonds6

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

(3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 134355528) has the molecular formula C22H34N2O2 and a molecular weight of 358.53 g/mol. Its IUPAC name is (3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID134355528
Molecular FormulaC22H34N2O2
Molecular Weight358.53 g/mol
Exact Mass358.26
IUPAC Name(3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCOc1ccc2c(c1)CN[C@@H](C(=O)N[C@H](CC1CCCCC1)C(C)C)C2
InChIInChI=1S/C22H34N2O2/c1-15(2)20(11-16-7-5-4-6-8-16)24-22(25)21-13-17-9-10-19(26-3)12-18(17)14-23-21/h9-10,12,15-16,20-21,23H,4-8,11,13-14H2,1-3H3,(H,24,25)/t20-,21-/m1/s1
InChIKeyJBVDDVPBOZJGAX-NHCUHLMSSA-N
XLogP3.82
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 53.82
H-Bond Donors ≤ 52
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-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 134355528) is (3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is COc1ccc2c(c1)CN[C@@H](C(=O)N[C@H](CC1CCCCC1)C(C)C)C2.
What is the InChIKey of (3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is JBVDDVPBOZJGAX-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H34N2O2/c1-15(2)20(11-16-7-5-4-6-8-16)24-22(25)21-13-17-9-10-19(26-3)12-18(17)14-23-21/h9-10,12,15-16,20-21,23H,4-8,11,13-14H2,1-3H3,(H,24,25)/t20-,21-/m1/s1.
What are the key properties of (3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 358.53 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 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-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 134355528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).