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

C26H36N4O2 — CID 127052128

IUPAC(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methyl-4-pyridin-3-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC(C)[C@@H](CN1CCC(C)(c2cccnc2)CC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1
InChIInChI=1S/C26H36N4O2/c1-18(2)24(17-30-11-8-26(3,9-12-30)21-5-4-10-27-16-21)29-25(32)23-14-19-6-7-22(31)13-20(19)15-28-23/h4-7,10,13,16,18,23-24,28,31H,8-9,11-12,14-15,17H2,1-3H3,(H,29,32)/t23-,24-/m1/s1
InChIKeyACGTWYAXONAROP-DNQXCXABSA-N
MW436.60 g/mol
LogP3.00
Rot. Bonds6

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

(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methyl-4-pyridin-3-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 127052128) has the molecular formula C26H36N4O2 and a molecular weight of 436.60 g/mol. Its IUPAC name is (3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methyl-4-pyridin-3-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-methyl-4-pyridin-3-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID127052128
Molecular FormulaC26H36N4O2
Molecular Weight436.60 g/mol
Exact Mass436.28
IUPAC Name(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methyl-4-pyridin-3-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC(C)[C@@H](CN1CCC(C)(c2cccnc2)CC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1
InChIInChI=1S/C26H36N4O2/c1-18(2)24(17-30-11-8-26(3,9-12-30)21-5-4-10-27-16-21)29-25(32)23-14-19-6-7-22(31)13-20(19)15-28-23/h4-7,10,13,16,18,23-24,28,31H,8-9,11-12,14-15,17H2,1-3H3,(H,29,32)/t23-,24-/m1/s1
InChIKeyACGTWYAXONAROP-DNQXCXABSA-N
XLogP3.00
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methyl-4-pyridin-3-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-methyl-4-pyridin-3-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 127052128) is (3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methyl-4-pyridin-3-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-methyl-4-pyridin-3-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-methyl-4-pyridin-3-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CC(C)[C@@H](CN1CCC(C)(c2cccnc2)CC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1.
What is the InChIKey of (3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methyl-4-pyridin-3-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is ACGTWYAXONAROP-DNQXCXABSA-N. The full InChI is InChI=1S/C26H36N4O2/c1-18(2)24(17-30-11-8-26(3,9-12-30)21-5-4-10-27-16-21)29-25(32)23-14-19-6-7-22(31)13-20(19)15-28-23/h4-7,10,13,16,18,23-24,28,31H,8-9,11-12,14-15,17H2,1-3H3,(H,29,32)/t23-,24-/m1/s1.
What are the key properties of (3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methyl-4-pyridin-3-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methyl-4-pyridin-3-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 436.60 g/mol, XLogP of 3.00, 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-methyl-4-pyridin-3-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 127052128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).