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

C30H43N3O3 — CID 44597073

IUPAC(3R)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1cccc([C@]2(C)CCN(C[C@@H](NC(=O)[C@@]3(C)Cc4ccc(O)cc4CN3)C(C)C)C[C@@H]2C)c1
InChIInChI=1S/C30H43N3O3/c1-20(2)27(32-28(35)30(5)16-22-10-11-25(34)14-23(22)17-31-30)19-33-13-12-29(4,21(3)18-33)24-8-7-9-26(15-24)36-6/h7-11,14-15,20-21,27,31,34H,12-13,16-19H2,1-6H3,(H,32,35)/t21-,27+,29+,30+/m0/s1
InChIKeyHNHYIRHXMLIHPZ-CVPYSTOQSA-N
MW493.69 g/mol
LogP4.25
Rot. Bonds7

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

(3R)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 44597073) has the molecular formula C30H43N3O3 and a molecular weight of 493.69 g/mol. Its IUPAC name is (3R)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID44597073
Molecular FormulaC30H43N3O3
Molecular Weight493.69 g/mol
Exact Mass493.33
IUPAC Name(3R)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1cccc([C@]2(C)CCN(C[C@@H](NC(=O)[C@@]3(C)Cc4ccc(O)cc4CN3)C(C)C)C[C@@H]2C)c1
InChIInChI=1S/C30H43N3O3/c1-20(2)27(32-28(35)30(5)16-22-10-11-25(34)14-23(22)17-31-30)19-33-13-12-29(4,21(3)18-33)24-8-7-9-26(15-24)36-6/h7-11,14-15,20-21,27,31,34H,12-13,16-19H2,1-6H3,(H,32,35)/t21-,27+,29+,30+/m0/s1
InChIKeyHNHYIRHXMLIHPZ-CVPYSTOQSA-N
XLogP4.25
TPSA73.83 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 ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-methyl-2,4-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)-1-[(3R,4R)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxamide (CID 44597073) is (3R)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxamide is COc1cccc([C@]2(C)CCN(C[C@@H](NC(=O)[C@@]3(C)Cc4ccc(O)cc4CN3)C(C)C)C[C@@H]2C)c1.
What is the InChIKey of (3R)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is HNHYIRHXMLIHPZ-CVPYSTOQSA-N. The full InChI is InChI=1S/C30H43N3O3/c1-20(2)27(32-28(35)30(5)16-22-10-11-25(34)14-23(22)17-31-30)19-33-13-12-29(4,21(3)18-33)24-8-7-9-26(15-24)36-6/h7-11,14-15,20-21,27,31,34H,12-13,16-19H2,1-6H3,(H,32,35)/t21-,27+,29+,30+/m0/s1.
What are the key properties of (3R)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 493.69 g/mol, XLogP of 4.25, 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)-1-[(3R,4R)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 44597073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).