[(3S)-3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl]methanone

C25H30N4O2 — CID 95849481

IUPAC[(3S)-3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl]methanone
SMILESCOc1ccc2cnc([C@H]3CCCN(C(=O)c4n[nH]c5c4C[C@H](C)CC5)C3)cc2c1C
InChIInChI=1S/C25H30N4O2/c1-15-6-8-21-20(11-15)24(28-27-21)25(30)29-10-4-5-18(14-29)22-12-19-16(2)23(31-3)9-7-17(19)13-26-22/h7,9,12-13,15,18H,4-6,8,10-11,14H2,1-3H3,(H,27,28)/t15-,18+/m1/s1
InChIKeyGLWWDRDIARLZMQ-QAPCUYQASA-N
MW418.54 g/mol
LogP4.42
Rot. Bonds3

About [(3S)-3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl]methanone

[(3S)-3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl]methanone (PubChem CID 95849481) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is [(3S)-3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl]methanone
PubChem CID95849481
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name[(3S)-3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl]methanone
SMILESCOc1ccc2cnc([C@H]3CCCN(C(=O)c4n[nH]c5c4C[C@H](C)CC5)C3)cc2c1C
InChIInChI=1S/C25H30N4O2/c1-15-6-8-21-20(11-15)24(28-27-21)25(30)29-10-4-5-18(14-29)22-12-19-16(2)23(31-3)9-7-17(19)13-26-22/h7,9,12-13,15,18H,4-6,8,10-11,14H2,1-3H3,(H,27,28)/t15-,18+/m1/s1
InChIKeyGLWWDRDIARLZMQ-QAPCUYQASA-N
XLogP4.42
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3,5-difluorophenyl)-[3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]methanone
CID 110221278
(2,4-dimethyl-1,3-thiazol-5-yl)-[3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]methanone
CID 110221285
[(5S)-5-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl]-piperidin-1-ylmethanone
CID 95990066
2-(3-fluorophenyl)-1-[(3R)-3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]ethanone
CID 92606292
[(3R)-3-(2-methylpyrimidin-4-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 124966908
(3,5-dimethoxy-4-methylphenyl)-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 96514461
6-methoxy-5-methyl-3-piperidin-4-ylisoquinoline;dihydrochloride
CID 44596838
[3-[(2-methoxyphenyl)methyl]piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 84583530
[(3R)-3-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 125010830
(4-methoxyphenyl)-[(3S)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-yl]methanone
CID 51492761
[3-hydroxy-3-(1H-pyrazol-5-yl)azetidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 166280188
[(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 92617388

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl]methanone?
The IUPAC name of [(3S)-3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl]methanone (CID 95849481) is [(3S)-3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl]methanone.
What is the SMILES notation for [(3S)-3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl]methanone?
The canonical SMILES for [(3S)-3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl]methanone is COc1ccc2cnc([C@H]3CCCN(C(=O)c4n[nH]c5c4C[C@H](C)CC5)C3)cc2c1C.
What is the InChIKey of [(3S)-3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl]methanone?
The InChIKey is GLWWDRDIARLZMQ-QAPCUYQASA-N. The full InChI is InChI=1S/C25H30N4O2/c1-15-6-8-21-20(11-15)24(28-27-21)25(30)29-10-4-5-18(14-29)22-12-19-16(2)23(31-3)9-7-17(19)13-26-22/h7,9,12-13,15,18H,4-6,8,10-11,14H2,1-3H3,(H,27,28)/t15-,18+/m1/s1.
What are the key properties of [(3S)-3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl]methanone?
[(3S)-3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl]methanone has a molecular weight of 418.54 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(6-methoxy-5-methylisoquinolin-3-yl)piperidin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl]methanone is sourced from PubChem (CID 95849481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).