3-[3-[6-formyl-4-(1-piperidin-4-ylpyrazol-4-yl)-7-propan-2-yloxyisoquinolin-1-yl]oxypiperidin-1-yl]-3-oxopropanenitrile;methanamine

C30H39N7O4 — CID 170609143

IUPAC3-[3-[6-formyl-4-(1-piperidin-4-ylpyrazol-4-yl)-7-propan-2-yloxyisoquinolin-1-yl]oxypiperidin-1-yl]-3-oxopropanenitrile;methanamine
SMILESCC(C)Oc1cc2c(OC3CCCN(C(=O)CC#N)C3)ncc(-c3cnn(C4CCNCC4)c3)c2cc1C=O.CN
InChIInChI=1S/C29H34N6O4.CH5N/c1-19(2)38-27-13-25-24(12-20(27)18-36)26(21-14-33-35(16-21)22-6-9-31-10-7-22)15-32-29(25)39-23-4-3-11-34(17-23)28(37)5-8-30;1-2/h12-16,18-19,22-23,31H,3-7,9-11,17H2,1-2H3;2H2,1H3
InChIKeyVTBHMHYSSZXGHM-UHFFFAOYSA-N
MW561.69 g/mol
LogP3.48
Rot. Bonds8

About 3-[3-[6-formyl-4-(1-piperidin-4-ylpyrazol-4-yl)-7-propan-2-yloxyisoquinolin-1-yl]oxypiperidin-1-yl]-3-oxopropanenitrile;methanamine

3-[3-[6-formyl-4-(1-piperidin-4-ylpyrazol-4-yl)-7-propan-2-yloxyisoquinolin-1-yl]oxypiperidin-1-yl]-3-oxopropanenitrile;methanamine (PubChem CID 170609143) has the molecular formula C30H39N7O4 and a molecular weight of 561.69 g/mol. Its IUPAC name is 3-[3-[6-formyl-4-(1-piperidin-4-ylpyrazol-4-yl)-7-propan-2-yloxyisoquinolin-1-yl]oxypiperidin-1-yl]-3-oxopropanenitrile;methanamine.

Molecular Properties

Compound Name3-[3-[6-formyl-4-(1-piperidin-4-ylpyrazol-4-yl)-7-propan-2-yloxyisoquinolin-1-yl]oxypiperidin-1-yl]-3-oxopropanenitrile;methanamine
PubChem CID170609143
Molecular FormulaC30H39N7O4
Molecular Weight561.69 g/mol
Exact Mass561.31
IUPAC Name3-[3-[6-formyl-4-(1-piperidin-4-ylpyrazol-4-yl)-7-propan-2-yloxyisoquinolin-1-yl]oxypiperidin-1-yl]-3-oxopropanenitrile;methanamine
SMILESCC(C)Oc1cc2c(OC3CCCN(C(=O)CC#N)C3)ncc(-c3cnn(C4CCNCC4)c3)c2cc1C=O.CN
InChIInChI=1S/C29H34N6O4.CH5N/c1-19(2)38-27-13-25-24(12-20(27)18-36)26(21-14-33-35(16-21)22-6-9-31-10-7-22)15-32-29(25)39-23-4-3-11-34(17-23)28(37)5-8-30;1-2/h12-16,18-19,22-23,31H,3-7,9-11,17H2,1-2H3;2H2,1H3
InChIKeyVTBHMHYSSZXGHM-UHFFFAOYSA-N
XLogP3.48
TPSA148.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.69
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[3-[6-formyl-4-(1-piperidin-4-ylpyrazol-4-yl)-7-propan-2-yloxyisoquinolin-1-yl]oxypiperidin-1-yl]-3-oxopropanenitrile;methanamine with MolForge

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Related Compounds

1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 170426388
1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[2-(4-hydroxypiperidin-4-yl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 170427232
1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[2-(4-hydroxy-4-methylcyclohexyl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 170427163
[(2S)-5-cyclobutyloxy-2-methyl-6-[1-(1-piperidin-4-ylpiperidin-4-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
CID 156635156
4-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 155165917
butyl 3-(6-carbamoyl-7-propan-2-yloxyisoquinolin-1-yl)oxypiperidine-1-carboxylate
CID 126573738
2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carbaldehyde;1,2-dichloro-4-(cyclopentyloxymethyl)benzene;methanamine
CID 145269397
3-[(3S)-1-[2-(3-methylphenyl)acetyl]piperidin-3-yl]oxypyrazine-2-carbonitrile
CID 100649784
3-[1-[2-(3-methylphenyl)acetyl]piperidin-3-yl]oxypyrazine-2-carbonitrile
CID 91627990
1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 170426444
3-[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-3-oxopropanenitrile
CID 129494785
4-[[1-acetyl-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-5-yl]methyl]benzonitrile
CID 155418685

Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-formyl-4-(1-piperidin-4-ylpyrazol-4-yl)-7-propan-2-yloxyisoquinolin-1-yl]oxypiperidin-1-yl]-3-oxopropanenitrile;methanamine?
The IUPAC name of 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) is 3-[3-[6-formyl-4-(1-piperidin-4-ylpyrazol-4-yl)-7-propan-2-yloxyisoquinolin-1-yl]oxypiperidin-1-yl]-3-oxopropanenitrile;methanamine.
What is the SMILES notation for 3-[3-[6-formyl-4-(1-piperidin-4-ylpyrazol-4-yl)-7-propan-2-yloxyisoquinolin-1-yl]oxypiperidin-1-yl]-3-oxopropanenitrile;methanamine?
The canonical SMILES for 3-[3-[6-formyl-4-(1-piperidin-4-ylpyrazol-4-yl)-7-propan-2-yloxyisoquinolin-1-yl]oxypiperidin-1-yl]-3-oxopropanenitrile;methanamine is CC(C)Oc1cc2c(OC3CCCN(C(=O)CC#N)C3)ncc(-c3cnn(C4CCNCC4)c3)c2cc1C=O.CN.
What is the InChIKey of 3-[3-[6-formyl-4-(1-piperidin-4-ylpyrazol-4-yl)-7-propan-2-yloxyisoquinolin-1-yl]oxypiperidin-1-yl]-3-oxopropanenitrile;methanamine?
The InChIKey is VTBHMHYSSZXGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O4.CH5N/c1-19(2)38-27-13-25-24(12-20(27)18-36)26(21-14-33-35(16-21)22-6-9-31-10-7-22)15-32-29(25)39-23-4-3-11-34(17-23)28(37)5-8-30;1-2/h12-16,18-19,22-23,31H,3-7,9-11,17H2,1-2H3;2H2,1H3.
What are the key properties of 3-[3-[6-formyl-4-(1-piperidin-4-ylpyrazol-4-yl)-7-propan-2-yloxyisoquinolin-1-yl]oxypiperidin-1-yl]-3-oxopropanenitrile;methanamine?
3-[3-[6-formyl-4-(1-piperidin-4-ylpyrazol-4-yl)-7-propan-2-yloxyisoquinolin-1-yl]oxypiperidin-1-yl]-3-oxopropanenitrile;methanamine has a molecular weight of 561.69 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-formyl-4-(1-piperidin-4-ylpyrazol-4-yl)-7-propan-2-yloxyisoquinolin-1-yl]oxypiperidin-1-yl]-3-oxopropanenitrile;methanamine is sourced from PubChem (CID 170609143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).