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

C32H46N4O4 — CID 10951763

IUPAC(3R)-2-[2-(dimethylamino)acetyl]-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1C(=O)CN(C)C
InChIInChI=1S/C32H46N4O4/c1-21(2)28(19-35-13-12-32(4,22(3)17-35)25-8-7-9-26(37)16-25)33-31(40)29-15-23-10-11-27(38)14-24(23)18-36(29)30(39)20-34(5)6/h7-11,14,16,21-22,28-29,37-38H,12-13,15,17-20H2,1-6H3,(H,33,40)/t22-,28+,29+,32+/m0/s1
InChIKeyMPJMHWQKYUWWPT-UNHBOTDCSA-N
MW550.74 g/mol
LogP3.35
Rot. Bonds8

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

(3R)-2-[2-(dimethylamino)acetyl]-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 10951763) has the molecular formula C32H46N4O4 and a molecular weight of 550.74 g/mol. Its IUPAC name is (3R)-2-[2-(dimethylamino)acetyl]-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-[2-(dimethylamino)acetyl]-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID10951763
Molecular FormulaC32H46N4O4
Molecular Weight550.74 g/mol
Exact Mass550.35
IUPAC Name(3R)-2-[2-(dimethylamino)acetyl]-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1C(=O)CN(C)C
InChIInChI=1S/C32H46N4O4/c1-21(2)28(19-35-13-12-32(4,22(3)17-35)25-8-7-9-26(37)16-25)33-31(40)29-15-23-10-11-27(38)14-24(23)18-36(29)30(39)20-34(5)6/h7-11,14,16,21-22,28-29,37-38H,12-13,15,17-20H2,1-6H3,(H,33,40)/t22-,28+,29+,32+/m0/s1
InChIKeyMPJMHWQKYUWWPT-UNHBOTDCSA-N
XLogP3.35
TPSA96.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.74
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R)-2-[2-(dimethylamino)acetyl]-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[2-(dimethylamino)acetyl]-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-[2-(dimethylamino)acetyl]-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 10951763) is (3R)-2-[2-(dimethylamino)acetyl]-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-[2-(dimethylamino)acetyl]-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-[2-(dimethylamino)acetyl]-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1C(=O)CN(C)C.
What is the InChIKey of (3R)-2-[2-(dimethylamino)acetyl]-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is MPJMHWQKYUWWPT-UNHBOTDCSA-N. The full InChI is InChI=1S/C32H46N4O4/c1-21(2)28(19-35-13-12-32(4,22(3)17-35)25-8-7-9-26(37)16-25)33-31(40)29-15-23-10-11-27(38)14-24(23)18-36(29)30(39)20-34(5)6/h7-11,14,16,21-22,28-29,37-38H,12-13,15,17-20H2,1-6H3,(H,33,40)/t22-,28+,29+,32+/m0/s1.
What are the key properties of (3R)-2-[2-(dimethylamino)acetyl]-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-[2-(dimethylamino)acetyl]-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 550.74 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[2-(dimethylamino)acetyl]-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 10951763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).