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

C21H31N3O2 — CID 153426389

IUPAC3-N-[(2R)-1-cyclopentyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide
SMILESCC(C)[C@@H](CC1CCCC1)NC(=O)C1Cc2ccc(C(N)=O)cc2CN1
InChIInChI=1S/C21H31N3O2/c1-13(2)18(9-14-5-3-4-6-14)24-21(26)19-11-15-7-8-16(20(22)25)10-17(15)12-23-19/h7-8,10,13-14,18-19,23H,3-6,9,11-12H2,1-2H3,(H2,22,25)(H,24,26)/t18-,19?/m1/s1
InChIKeyGREJKJPJURTIEJ-MRTLOADZSA-N
MW357.50 g/mol
LogP2.52
Rot. Bonds6

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

3-N-[(2R)-1-cyclopentyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide (PubChem CID 153426389) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 3-N-[(2R)-1-cyclopentyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide.

Molecular Properties

Compound Name3-N-[(2R)-1-cyclopentyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide
PubChem CID153426389
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name3-N-[(2R)-1-cyclopentyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide
SMILESCC(C)[C@@H](CC1CCCC1)NC(=O)C1Cc2ccc(C(N)=O)cc2CN1
InChIInChI=1S/C21H31N3O2/c1-13(2)18(9-14-5-3-4-6-14)24-21(26)19-11-15-7-8-16(20(22)25)10-17(15)12-23-19/h7-8,10,13-14,18-19,23H,3-6,9,11-12H2,1-2H3,(H2,22,25)(H,24,26)/t18-,19?/m1/s1
InChIKeyGREJKJPJURTIEJ-MRTLOADZSA-N
XLogP2.52
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-N-[(2R)-1-cyclopentyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide?
The IUPAC name of 3-N-[(2R)-1-cyclopentyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide (CID 153426389) is 3-N-[(2R)-1-cyclopentyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide.
What is the SMILES notation for 3-N-[(2R)-1-cyclopentyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide?
The canonical SMILES for 3-N-[(2R)-1-cyclopentyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide is CC(C)[C@@H](CC1CCCC1)NC(=O)C1Cc2ccc(C(N)=O)cc2CN1.
What is the InChIKey of 3-N-[(2R)-1-cyclopentyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide?
The InChIKey is GREJKJPJURTIEJ-MRTLOADZSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-13(2)18(9-14-5-3-4-6-14)24-21(26)19-11-15-7-8-16(20(22)25)10-17(15)12-23-19/h7-8,10,13-14,18-19,23H,3-6,9,11-12H2,1-2H3,(H2,22,25)(H,24,26)/t18-,19?/m1/s1.
What are the key properties of 3-N-[(2R)-1-cyclopentyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide?
3-N-[(2R)-1-cyclopentyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide has a molecular weight of 357.50 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2R)-1-cyclopentyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide is sourced from PubChem (CID 153426389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).