(3R)-7-hydroxy-N-[(2S,3S)-1-[(3R,4R)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C30H43N3O3 — CID 44596974

IUPAC(3R)-7-hydroxy-N-[(2S,3S)-1-[(3R,4R)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC[C@H](C)[C@@H](CN1CC[C@@](C)(c2cccc(OC)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1
InChIInChI=1S/C30H43N3O3/c1-6-20(2)28(32-29(35)27-15-22-10-11-25(34)14-23(22)17-31-27)19-33-13-12-30(4,21(3)18-33)24-8-7-9-26(16-24)36-5/h7-11,14,16,20-21,27-28,31,34H,6,12-13,15,17-19H2,1-5H3,(H,32,35)/t20-,21-,27+,28+,30+/m0/s1
InChIKeyAPNWWOWCBHLGTF-GLSIXWEXSA-N
MW493.69 g/mol
LogP4.25
Rot. Bonds8

About (3R)-7-hydroxy-N-[(2S,3S)-1-[(3R,4R)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3R)-7-hydroxy-N-[(2S,3S)-1-[(3R,4R)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 44596974) has the molecular formula C30H43N3O3 and a molecular weight of 493.69 g/mol. Its IUPAC name is (3R)-7-hydroxy-N-[(2S,3S)-1-[(3R,4R)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-7-hydroxy-N-[(2S,3S)-1-[(3R,4R)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID44596974
Molecular FormulaC30H43N3O3
Molecular Weight493.69 g/mol
Exact Mass493.33
IUPAC Name(3R)-7-hydroxy-N-[(2S,3S)-1-[(3R,4R)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC[C@H](C)[C@@H](CN1CC[C@@](C)(c2cccc(OC)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1
InChIInChI=1S/C30H43N3O3/c1-6-20(2)28(32-29(35)27-15-22-10-11-25(34)14-23(22)17-31-27)19-33-13-12-30(4,21(3)18-33)24-8-7-9-26(16-24)36-5/h7-11,14,16,20-21,27-28,31,34H,6,12-13,15,17-19H2,1-5H3,(H,32,35)/t20-,21-,27+,28+,30+/m0/s1
InChIKeyAPNWWOWCBHLGTF-GLSIXWEXSA-N
XLogP4.25
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.69
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R)-7-hydroxy-N-[(2S,3S)-1-[(3R,4R)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-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,3S)-1-[(3R,4R)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3R)-7-hydroxy-N-[(2S,3S)-1-[(3R,4R)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 44596974) is (3R)-7-hydroxy-N-[(2S,3S)-1-[(3R,4R)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-7-hydroxy-N-[(2S,3S)-1-[(3R,4R)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3R)-7-hydroxy-N-[(2S,3S)-1-[(3R,4R)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CC[C@H](C)[C@@H](CN1CC[C@@](C)(c2cccc(OC)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1.
What is the InChIKey of (3R)-7-hydroxy-N-[(2S,3S)-1-[(3R,4R)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is APNWWOWCBHLGTF-GLSIXWEXSA-N. The full InChI is InChI=1S/C30H43N3O3/c1-6-20(2)28(32-29(35)27-15-22-10-11-25(34)14-23(22)17-31-27)19-33-13-12-30(4,21(3)18-33)24-8-7-9-26(16-24)36-5/h7-11,14,16,20-21,27-28,31,34H,6,12-13,15,17-19H2,1-5H3,(H,32,35)/t20-,21-,27+,28+,30+/m0/s1.
What are the key properties of (3R)-7-hydroxy-N-[(2S,3S)-1-[(3R,4R)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3R)-7-hydroxy-N-[(2S,3S)-1-[(3R,4R)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 493.69 g/mol, XLogP of 4.25, 8 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,3S)-1-[(3R,4R)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 44596974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).