N-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

C19H29N3O2 — CID 96545898

IUPACN-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESC[C@@H]1C[C@H](C)CN(CCNC(=O)N2CCc3ccc(O)cc3C2)C1
InChIInChI=1S/C19H29N3O2/c1-14-9-15(2)12-21(11-14)8-6-20-19(24)22-7-5-16-3-4-18(23)10-17(16)13-22/h3-4,10,14-15,23H,5-9,11-13H2,1-2H3,(H,20,24)/t14-,15+
InChIKeyKXKDDJBFKZYMBZ-GASCZTMLSA-N
MW331.46 g/mol
LogP2.44
Rot. Bonds3

About N-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 96545898) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is N-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID96545898
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC NameN-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESC[C@@H]1C[C@H](C)CN(CCNC(=O)N2CCc3ccc(O)cc3C2)C1
InChIInChI=1S/C19H29N3O2/c1-14-9-15(2)12-21(11-14)8-6-20-19(24)22-7-5-16-3-4-18(23)10-17(16)13-22/h3-4,10,14-15,23H,5-9,11-13H2,1-2H3,(H,20,24)/t14-,15+
InChIKeyKXKDDJBFKZYMBZ-GASCZTMLSA-N
XLogP2.44
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

N-(2,2-diphenylethyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 71940924
2-(7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid
CID 54876371
(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-methylpiperidin-1-yl)methanone
CID 79159479
7-chloro-N-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 100881292
7-chloro-N-[(3S)-3-[(R)-methylsulfinyl]butyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97248642
cyclopentyl-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 47180816
3-(ethylamino)-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
CID 62852740
(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyloxolan-3-yl)methanone
CID 79759445
1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxyethanone
CID 60968764
N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 75415485
4-chloro-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-2-fluorobenzamide
CID 51947867
(2,5-dihydroxyphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 107724119

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 96545898) is N-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is C[C@@H]1C[C@H](C)CN(CCNC(=O)N2CCc3ccc(O)cc3C2)C1.
What is the InChIKey of N-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is KXKDDJBFKZYMBZ-GASCZTMLSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-14-9-15(2)12-21(11-14)8-6-20-19(24)22-7-5-16-3-4-18(23)10-17(16)13-22/h3-4,10,14-15,23H,5-9,11-13H2,1-2H3,(H,20,24)/t14-,15+.
What are the key properties of N-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 331.46 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 96545898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).