(3R)-3-[[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]carbamoyl]-7-methoxy-3-methyl-1,4-dihydroisoquinoline-2-carboxylic acid

C31H43N3O5 — CID 67458551

IUPAC(3R)-3-[[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]carbamoyl]-7-methoxy-3-methyl-1,4-dihydroisoquinoline-2-carboxylic acid
SMILESCOc1ccc2c(c1)CN(C(=O)O)[C@@](C)(C(=O)N[C@H](CN1CC[C@@](C)(c3cccc(O)c3)[C@@H](C)C1)C(C)C)C2
InChIInChI=1S/C31H43N3O5/c1-20(2)27(19-33-13-12-30(4,21(3)17-33)24-8-7-9-25(35)15-24)32-28(36)31(5)16-22-10-11-26(39-6)14-23(22)18-34(31)29(37)38/h7-11,14-15,20-21,27,35H,12-13,16-19H2,1-6H3,(H,32,36)(H,37,38)/t21-,27+,30+,31+/m0/s1
InChIKeyYAOMGUQKQAICED-YWUIXBFKSA-N
MW537.70 g/mol
LogP4.64
Rot. Bonds7

About (3R)-3-[[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]carbamoyl]-7-methoxy-3-methyl-1,4-dihydroisoquinoline-2-carboxylic acid

(3R)-3-[[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]carbamoyl]-7-methoxy-3-methyl-1,4-dihydroisoquinoline-2-carboxylic acid (PubChem CID 67458551) has the molecular formula C31H43N3O5 and a molecular weight of 537.70 g/mol. Its IUPAC name is (3R)-3-[[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]carbamoyl]-7-methoxy-3-methyl-1,4-dihydroisoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]carbamoyl]-7-methoxy-3-methyl-1,4-dihydroisoquinoline-2-carboxylic acid
PubChem CID67458551
Molecular FormulaC31H43N3O5
Molecular Weight537.70 g/mol
Exact Mass537.32
IUPAC Name(3R)-3-[[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]carbamoyl]-7-methoxy-3-methyl-1,4-dihydroisoquinoline-2-carboxylic acid
SMILESCOc1ccc2c(c1)CN(C(=O)O)[C@@](C)(C(=O)N[C@H](CN1CC[C@@](C)(c3cccc(O)c3)[C@@H](C)C1)C(C)C)C2
InChIInChI=1S/C31H43N3O5/c1-20(2)27(19-33-13-12-30(4,21(3)17-33)24-8-7-9-25(35)15-24)32-28(36)31(5)16-22-10-11-26(39-6)14-23(22)18-34(31)29(37)38/h7-11,14-15,20-21,27,35H,12-13,16-19H2,1-6H3,(H,32,36)(H,37,38)/t21-,27+,30+,31+/m0/s1
InChIKeyYAOMGUQKQAICED-YWUIXBFKSA-N
XLogP4.64
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.70
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]carbamoyl]-7-methoxy-3-methyl-1,4-dihydroisoquinoline-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]carbamoyl]-7-methoxy-3-methyl-1,4-dihydroisoquinoline-2-carboxylic acid?
The IUPAC name of (3R)-3-[[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]carbamoyl]-7-methoxy-3-methyl-1,4-dihydroisoquinoline-2-carboxylic acid (CID 67458551) is (3R)-3-[[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]carbamoyl]-7-methoxy-3-methyl-1,4-dihydroisoquinoline-2-carboxylic acid.
What is the SMILES notation for (3R)-3-[[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]carbamoyl]-7-methoxy-3-methyl-1,4-dihydroisoquinoline-2-carboxylic acid?
The canonical SMILES for (3R)-3-[[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]carbamoyl]-7-methoxy-3-methyl-1,4-dihydroisoquinoline-2-carboxylic acid is COc1ccc2c(c1)CN(C(=O)O)[C@@](C)(C(=O)N[C@H](CN1CC[C@@](C)(c3cccc(O)c3)[C@@H](C)C1)C(C)C)C2.
What is the InChIKey of (3R)-3-[[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]carbamoyl]-7-methoxy-3-methyl-1,4-dihydroisoquinoline-2-carboxylic acid?
The InChIKey is YAOMGUQKQAICED-YWUIXBFKSA-N. The full InChI is InChI=1S/C31H43N3O5/c1-20(2)27(19-33-13-12-30(4,21(3)17-33)24-8-7-9-25(35)15-24)32-28(36)31(5)16-22-10-11-26(39-6)14-23(22)18-34(31)29(37)38/h7-11,14-15,20-21,27,35H,12-13,16-19H2,1-6H3,(H,32,36)(H,37,38)/t21-,27+,30+,31+/m0/s1.
What are the key properties of (3R)-3-[[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]carbamoyl]-7-methoxy-3-methyl-1,4-dihydroisoquinoline-2-carboxylic acid?
(3R)-3-[[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]carbamoyl]-7-methoxy-3-methyl-1,4-dihydroisoquinoline-2-carboxylic acid has a molecular weight of 537.70 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]carbamoyl]-7-methoxy-3-methyl-1,4-dihydroisoquinoline-2-carboxylic acid is sourced from PubChem (CID 67458551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).