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

C22H33N3O2 — CID 134355432

IUPAC(3R)-3-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide
SMILESCC(C)[C@@H](CC1CCCCC1)NC(=O)[C@H]1Cc2ccc(C(N)=O)cc2CN1
InChIInChI=1S/C22H33N3O2/c1-14(2)19(10-15-6-4-3-5-7-15)25-22(27)20-12-16-8-9-17(21(23)26)11-18(16)13-24-20/h8-9,11,14-15,19-20,24H,3-7,10,12-13H2,1-2H3,(H2,23,26)(H,25,27)/t19-,20-/m1/s1
InChIKeyBFLRIDARCIQQPU-WOJBJXKFSA-N
MW371.53 g/mol
LogP2.91
Rot. Bonds6

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

(3R)-3-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide (PubChem CID 134355432) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is (3R)-3-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide.

Molecular Properties

Compound Name(3R)-3-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide
PubChem CID134355432
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Name(3R)-3-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide
SMILESCC(C)[C@@H](CC1CCCCC1)NC(=O)[C@H]1Cc2ccc(C(N)=O)cc2CN1
InChIInChI=1S/C22H33N3O2/c1-14(2)19(10-15-6-4-3-5-7-15)25-22(27)20-12-16-8-9-17(21(23)26)11-18(16)13-24-20/h8-9,11,14-15,19-20,24H,3-7,10,12-13H2,1-2H3,(H2,23,26)(H,25,27)/t19-,20-/m1/s1
InChIKeyBFLRIDARCIQQPU-WOJBJXKFSA-N
XLogP2.91
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide?
The IUPAC name of (3R)-3-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide (CID 134355432) is (3R)-3-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide.
What is the SMILES notation for (3R)-3-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide?
The canonical SMILES for (3R)-3-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide is CC(C)[C@@H](CC1CCCCC1)NC(=O)[C@H]1Cc2ccc(C(N)=O)cc2CN1.
What is the InChIKey of (3R)-3-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide?
The InChIKey is BFLRIDARCIQQPU-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-14(2)19(10-15-6-4-3-5-7-15)25-22(27)20-12-16-8-9-17(21(23)26)11-18(16)13-24-20/h8-9,11,14-15,19-20,24H,3-7,10,12-13H2,1-2H3,(H2,23,26)(H,25,27)/t19-,20-/m1/s1.
What are the key properties of (3R)-3-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide?
(3R)-3-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide has a molecular weight of 371.53 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide is sourced from PubChem (CID 134355432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).