(3R)-N-[(2R)-1-[4-(2,3-dihydroindol-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C28H38N4O2 — CID 130324271

IUPAC(3R)-N-[(2R)-1-[4-(2,3-dihydroindol-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC(C)[C@H](CN1CCC(N2CCc3ccccc32)CC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1
InChIInChI=1S/C28H38N4O2/c1-19(2)26(30-28(34)25-16-21-7-8-24(33)15-22(21)17-29-25)18-31-12-10-23(11-13-31)32-14-9-20-5-3-4-6-27(20)32/h3-8,15,19,23,25-26,29,33H,9-14,16-18H2,1-2H3,(H,30,34)/t25-,26+/m1/s1
InChIKeyAPBKNIQLHQXTMD-FTJBHMTQSA-N
MW462.64 g/mol
LogP3.07
Rot. Bonds6

About (3R)-N-[(2R)-1-[4-(2,3-dihydroindol-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3R)-N-[(2R)-1-[4-(2,3-dihydroindol-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 130324271) has the molecular formula C28H38N4O2 and a molecular weight of 462.64 g/mol. Its IUPAC name is (3R)-N-[(2R)-1-[4-(2,3-dihydroindol-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2R)-1-[4-(2,3-dihydroindol-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID130324271
Molecular FormulaC28H38N4O2
Molecular Weight462.64 g/mol
Exact Mass462.30
IUPAC Name(3R)-N-[(2R)-1-[4-(2,3-dihydroindol-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC(C)[C@H](CN1CCC(N2CCc3ccccc32)CC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1
InChIInChI=1S/C28H38N4O2/c1-19(2)26(30-28(34)25-16-21-7-8-24(33)15-22(21)17-29-25)18-31-12-10-23(11-13-31)32-14-9-20-5-3-4-6-27(20)32/h3-8,15,19,23,25-26,29,33H,9-14,16-18H2,1-2H3,(H,30,34)/t25-,26+/m1/s1
InChIKeyAPBKNIQLHQXTMD-FTJBHMTQSA-N
XLogP3.07
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R)-N-[(2R)-1-[4-(2,3-dihydroindol-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide with MolForge

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Related Compounds

(3R)-N-[1-[4-(dimethylamino)piperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 139433199
(3R)-N-[(2S)-1-[(3R,4R)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 134355586
(3R)-N-[1-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 134347874
(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-thiophen-3-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 127052130
(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3R)-3-[[[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 160680459
(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methyl-4-pyridin-4-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 127050866
N-[1-[4-(3-hydroxyphenyl)-4-methylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride
CID 118239172
(3R)-7-hydroxy-N-[(2S)-1-[(3R)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;trihydrochloride
CID 71682006
N-[(2S)-3-methyl-1-(3-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 134347990
7-fluoro-N-[1-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 123279163
(3R)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24822623
N-(1-methoxy-3-methylbutan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 65048853

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R)-1-[4-(2,3-dihydroindol-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-[(2R)-1-[4-(2,3-dihydroindol-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 130324271) is (3R)-N-[(2R)-1-[4-(2,3-dihydroindol-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2R)-1-[4-(2,3-dihydroindol-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-[(2R)-1-[4-(2,3-dihydroindol-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CC(C)[C@H](CN1CCC(N2CCc3ccccc32)CC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1.
What is the InChIKey of (3R)-N-[(2R)-1-[4-(2,3-dihydroindol-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is APBKNIQLHQXTMD-FTJBHMTQSA-N. The full InChI is InChI=1S/C28H38N4O2/c1-19(2)26(30-28(34)25-16-21-7-8-24(33)15-22(21)17-29-25)18-31-12-10-23(11-13-31)32-14-9-20-5-3-4-6-27(20)32/h3-8,15,19,23,25-26,29,33H,9-14,16-18H2,1-2H3,(H,30,34)/t25-,26+/m1/s1.
What are the key properties of (3R)-N-[(2R)-1-[4-(2,3-dihydroindol-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3R)-N-[(2R)-1-[4-(2,3-dihydroindol-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 462.64 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2R)-1-[4-(2,3-dihydroindol-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 130324271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).