(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-pyridin-2-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C25H34N4O2 — CID 127048683

IUPAC(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-pyridin-2-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC(C)[C@@H](CN1CCC(c2ccccn2)CC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1
InChIInChI=1S/C25H34N4O2/c1-17(2)24(16-29-11-8-18(9-12-29)22-5-3-4-10-26-22)28-25(31)23-14-19-6-7-21(30)13-20(19)15-27-23/h3-7,10,13,17-18,23-24,27,30H,8-9,11-12,14-16H2,1-2H3,(H,28,31)/t23-,24-/m1/s1
InChIKeyGRIXOTDUNWIKGX-DNQXCXABSA-N
MW422.57 g/mol
LogP2.82
Rot. Bonds6

About (3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-pyridin-2-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-pyridin-2-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 127048683) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is (3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-pyridin-2-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-pyridin-2-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID127048683
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC Name(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-pyridin-2-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC(C)[C@@H](CN1CCC(c2ccccn2)CC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1
InChIInChI=1S/C25H34N4O2/c1-17(2)24(16-29-11-8-18(9-12-29)22-5-3-4-10-26-22)28-25(31)23-14-19-6-7-21(30)13-20(19)15-27-23/h3-7,10,13,17-18,23-24,27,30H,8-9,11-12,14-16H2,1-2H3,(H,28,31)/t23-,24-/m1/s1
InChIKeyGRIXOTDUNWIKGX-DNQXCXABSA-N
XLogP2.82
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-pyridin-2-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-pyridin-2-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 127048683) is (3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-pyridin-2-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-pyridin-2-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-pyridin-2-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CC(C)[C@@H](CN1CCC(c2ccccn2)CC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1.
What is the InChIKey of (3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-pyridin-2-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is GRIXOTDUNWIKGX-DNQXCXABSA-N. The full InChI is InChI=1S/C25H34N4O2/c1-17(2)24(16-29-11-8-18(9-12-29)22-5-3-4-10-26-22)28-25(31)23-14-19-6-7-21(30)13-20(19)15-27-23/h3-7,10,13,17-18,23-24,27,30H,8-9,11-12,14-16H2,1-2H3,(H,28,31)/t23-,24-/m1/s1.
What are the key properties of (3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-pyridin-2-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-pyridin-2-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 422.57 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-pyridin-2-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 127048683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).