(3R)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C29H41N3O3 — CID 24822954

IUPAC(3R)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCOc1ccc2c(c1)CN[C@@H](C(=O)N[C@H](CN1CC[C@@](C)(c3cccc(O)c3)[C@@H](C)C1)C(C)C)C2
InChIInChI=1S/C29H41N3O3/c1-19(2)27(31-28(34)26-14-21-9-10-25(35-5)13-22(21)16-30-26)18-32-12-11-29(4,20(3)17-32)23-7-6-8-24(33)15-23/h6-10,13,15,19-20,26-27,30,33H,11-12,14,16-18H2,1-5H3,(H,31,34)/t20-,26+,27+,29+/m0/s1
InChIKeyQLGHXIKDHMFEIR-XAOJMSMDSA-N
MW479.67 g/mol
LogP3.86
Rot. Bonds7

About (3R)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3R)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 24822954) has the molecular formula C29H41N3O3 and a molecular weight of 479.67 g/mol. Its IUPAC name is (3R)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID24822954
Molecular FormulaC29H41N3O3
Molecular Weight479.67 g/mol
Exact Mass479.31
IUPAC Name(3R)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCOc1ccc2c(c1)CN[C@@H](C(=O)N[C@H](CN1CC[C@@](C)(c3cccc(O)c3)[C@@H](C)C1)C(C)C)C2
InChIInChI=1S/C29H41N3O3/c1-19(2)27(31-28(34)26-14-21-9-10-25(35-5)13-22(21)16-30-26)18-32-12-11-29(4,20(3)17-32)23-7-6-8-24(33)15-23/h6-10,13,15,19-20,26-27,30,33H,11-12,14,16-18H2,1-5H3,(H,31,34)/t20-,26+,27+,29+/m0/s1
InChIKeyQLGHXIKDHMFEIR-XAOJMSMDSA-N
XLogP3.86
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.67
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 24822954) is (3R)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is COc1ccc2c(c1)CN[C@@H](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)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is QLGHXIKDHMFEIR-XAOJMSMDSA-N. The full InChI is InChI=1S/C29H41N3O3/c1-19(2)27(31-28(34)26-14-21-9-10-25(35-5)13-22(21)16-30-26)18-32-12-11-29(4,20(3)17-32)23-7-6-8-24(33)15-23/h6-10,13,15,19-20,26-27,30,33H,11-12,14,16-18H2,1-5H3,(H,31,34)/t20-,26+,27+,29+/m0/s1.
What are the key properties of (3R)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3R)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 479.67 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 24822954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).