1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[2-(4-hydroxy-4-methylcyclohexyl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide

C30H36N4O5 — CID 170427163

IUPAC1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[2-(4-hydroxy-4-methylcyclohexyl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC(C)Oc1cc2c(O[C@@H]3CCCN(C(=O)CC#N)C3)ncc(C#CC3CCC(C)(O)CC3)c2cc1C(N)=O
InChIInChI=1S/C30H36N4O5/c1-19(2)38-26-16-24-23(15-25(26)28(32)36)21(7-6-20-8-11-30(3,37)12-9-20)17-33-29(24)39-22-5-4-14-34(18-22)27(35)10-13-31/h15-17,19-20,22,37H,4-5,8-12,14,18H2,1-3H3,(H2,32,36)/t20?,22-,30?/m1/s1
InChIKeyVMZPNCLRVPSFJF-HPTFGEAMSA-N
MW532.64 g/mol
LogP3.70
Rot. Bonds6

About 1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[2-(4-hydroxy-4-methylcyclohexyl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide

1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[2-(4-hydroxy-4-methylcyclohexyl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide (PubChem CID 170427163) has the molecular formula C30H36N4O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is 1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[2-(4-hydroxy-4-methylcyclohexyl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[2-(4-hydroxy-4-methylcyclohexyl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide
PubChem CID170427163
Molecular FormulaC30H36N4O5
Molecular Weight532.64 g/mol
Exact Mass532.27
IUPAC Name1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[2-(4-hydroxy-4-methylcyclohexyl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC(C)Oc1cc2c(O[C@@H]3CCCN(C(=O)CC#N)C3)ncc(C#CC3CCC(C)(O)CC3)c2cc1C(N)=O
InChIInChI=1S/C30H36N4O5/c1-19(2)38-26-16-24-23(15-25(26)28(32)36)21(7-6-20-8-11-30(3,37)12-9-20)17-33-29(24)39-22-5-4-14-34(18-22)27(35)10-13-31/h15-17,19-20,22,37H,4-5,8-12,14,18H2,1-3H3,(H2,32,36)/t20?,22-,30?/m1/s1
InChIKeyVMZPNCLRVPSFJF-HPTFGEAMSA-N
XLogP3.70
TPSA138.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[2-(4-hydroxy-4-methylcyclohexyl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide with MolForge

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Related Compounds

1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[2-(4-hydroxypiperidin-4-yl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 170427232
1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 170426388
3-[3-[6-formyl-4-(1-piperidin-4-ylpyrazol-4-yl)-7-propan-2-yloxyisoquinolin-1-yl]oxypiperidin-1-yl]-3-oxopropanenitrile;methanamine
CID 170609143
butyl 3-(6-carbamoyl-7-propan-2-yloxyisoquinolin-1-yl)oxypiperidine-1-carboxylate
CID 126573738
1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[2-(3-oxocyclobutyl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 170427374
4-[[1-(2-cyanoacetyl)piperidin-4-yl]methoxy]-6-propan-2-yloxyquinoline-7-carboxamide
CID 118414802
4-[(3R)-1-(1H-imidazole-5-carbonyl)piperidin-3-yl]oxy-6-propan-2-yloxyquinoline-7-carboxamide
CID 126573701
1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]sulfonyl-7-methoxyisoquinoline-6-carboxamide
CID 142580685
4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 67277160
1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-[2-(4-propan-2-ylcyclohexyl)ethynyl]isoquinoline-6-carboxamide;molecular hydrogen
CID 159546376
(3S)-3-(2-bromo-7-cyanothieno[3,2-c]pyridin-4-yl)oxypiperidine-1-carboxylic acid
CID 69008924
4-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 155165917

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[2-(4-hydroxy-4-methylcyclohexyl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The IUPAC name of 1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[2-(4-hydroxy-4-methylcyclohexyl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide (CID 170427163) is 1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[2-(4-hydroxy-4-methylcyclohexyl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[2-(4-hydroxy-4-methylcyclohexyl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[2-(4-hydroxy-4-methylcyclohexyl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide is CC(C)Oc1cc2c(O[C@@H]3CCCN(C(=O)CC#N)C3)ncc(C#CC3CCC(C)(O)CC3)c2cc1C(N)=O.
What is the InChIKey of 1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[2-(4-hydroxy-4-methylcyclohexyl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The InChIKey is VMZPNCLRVPSFJF-HPTFGEAMSA-N. The full InChI is InChI=1S/C30H36N4O5/c1-19(2)38-26-16-24-23(15-25(26)28(32)36)21(7-6-20-8-11-30(3,37)12-9-20)17-33-29(24)39-22-5-4-14-34(18-22)27(35)10-13-31/h15-17,19-20,22,37H,4-5,8-12,14,18H2,1-3H3,(H2,32,36)/t20?,22-,30?/m1/s1.
What are the key properties of 1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[2-(4-hydroxy-4-methylcyclohexyl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide?
1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[2-(4-hydroxy-4-methylcyclohexyl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide has a molecular weight of 532.64 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[2-(4-hydroxy-4-methylcyclohexyl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide is sourced from PubChem (CID 170427163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).