(3R)-7-hydroxy-N-[(2S,3S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C30H43N3O3 — CID 44597075

IUPAC(3R)-7-hydroxy-N-[(2S,3S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC[C@H](C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1C
InChIInChI=1S/C30H43N3O3/c1-6-20(2)27(31-29(36)28-15-22-10-11-26(35)14-23(22)18-32(28)5)19-33-13-12-30(4,21(3)17-33)24-8-7-9-25(34)16-24/h7-11,14,16,20-21,27-28,34-35H,6,12-13,15,17-19H2,1-5H3,(H,31,36)/t20-,21-,27+,28+,30+/m0/s1
InChIKeyHAXRVMSEENTMGD-GLSIXWEXSA-N
MW493.69 g/mol
LogP4.28
Rot. Bonds7

About (3R)-7-hydroxy-N-[(2S,3S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-7-hydroxy-N-[(2S,3S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 44597075) 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-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-7-hydroxy-N-[(2S,3S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID44597075
Molecular FormulaC30H43N3O3
Molecular Weight493.69 g/mol
Exact Mass493.33
IUPAC Name(3R)-7-hydroxy-N-[(2S,3S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC[C@H](C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1C
InChIInChI=1S/C30H43N3O3/c1-6-20(2)27(31-29(36)28-15-22-10-11-26(35)14-23(22)18-32(28)5)19-33-13-12-30(4,21(3)17-33)24-8-7-9-25(34)16-24/h7-11,14,16,20-21,27-28,34-35H,6,12-13,15,17-19H2,1-5H3,(H,31,36)/t20-,21-,27+,28+,30+/m0/s1
InChIKeyHAXRVMSEENTMGD-GLSIXWEXSA-N
XLogP4.28
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.69
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R)-7-hydroxy-N-[(2S,3S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-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-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-7-hydroxy-N-[(2S,3S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 44597075) is (3R)-7-hydroxy-N-[(2S,3S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-7-hydroxy-N-[(2S,3S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-7-hydroxy-N-[(2S,3S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC[C@H](C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1C.
What is the InChIKey of (3R)-7-hydroxy-N-[(2S,3S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is HAXRVMSEENTMGD-GLSIXWEXSA-N. The full InChI is InChI=1S/C30H43N3O3/c1-6-20(2)27(31-29(36)28-15-22-10-11-26(35)14-23(22)18-32(28)5)19-33-13-12-30(4,21(3)17-33)24-8-7-9-25(34)16-24/h7-11,14,16,20-21,27-28,34-35H,6,12-13,15,17-19H2,1-5H3,(H,31,36)/t20-,21-,27+,28+,30+/m0/s1.
What are the key properties of (3R)-7-hydroxy-N-[(2S,3S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-7-hydroxy-N-[(2S,3S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 493.69 g/mol, XLogP of 4.28, 7 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-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 44597075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).