N-[1-(2-methoxyethyl)-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]piperidine-4-carboxamide

C28H38N6O2 — CID 140816462

IUPACN-[1-(2-methoxyethyl)-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]piperidine-4-carboxamide
SMILESCOCCc1nc(NC(=O)C2CCNCC2)cc2cc(-c3cnn(C)c3CN3CCCCC3)ccc12
InChIInChI=1S/C28H38N6O2/c1-33-26(19-34-13-4-3-5-14-34)24(18-30-33)21-6-7-23-22(16-21)17-27(31-25(23)10-15-36-2)32-28(35)20-8-11-29-12-9-20/h6-7,16-18,20,29H,3-5,8-15,19H2,1-2H3,(H,31,32,35)
InChIKeyGUZYKPOXLSAVPX-UHFFFAOYSA-N
MW490.65 g/mol
LogP3.75
Rot. Bonds8

About N-[1-(2-methoxyethyl)-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]piperidine-4-carboxamide

N-[1-(2-methoxyethyl)-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]piperidine-4-carboxamide (PubChem CID 140816462) has the molecular formula C28H38N6O2 and a molecular weight of 490.65 g/mol. Its IUPAC name is N-[1-(2-methoxyethyl)-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(2-methoxyethyl)-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]piperidine-4-carboxamide
PubChem CID140816462
Molecular FormulaC28H38N6O2
Molecular Weight490.65 g/mol
Exact Mass490.31
IUPAC NameN-[1-(2-methoxyethyl)-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]piperidine-4-carboxamide
SMILESCOCCc1nc(NC(=O)C2CCNCC2)cc2cc(-c3cnn(C)c3CN3CCCCC3)ccc12
InChIInChI=1S/C28H38N6O2/c1-33-26(19-34-13-4-3-5-14-34)24(18-30-33)21-6-7-23-22(16-21)17-27(31-25(23)10-15-36-2)32-28(35)20-8-11-29-12-9-20/h6-7,16-18,20,29H,3-5,8-15,19H2,1-2H3,(H,31,32,35)
InChIKeyGUZYKPOXLSAVPX-UHFFFAOYSA-N
XLogP3.75
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methoxyethyl)-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]piperidine-4-carboxamide?
The IUPAC name of N-[1-(2-methoxyethyl)-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]piperidine-4-carboxamide (CID 140816462) is N-[1-(2-methoxyethyl)-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[1-(2-methoxyethyl)-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[1-(2-methoxyethyl)-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]piperidine-4-carboxamide is COCCc1nc(NC(=O)C2CCNCC2)cc2cc(-c3cnn(C)c3CN3CCCCC3)ccc12.
What is the InChIKey of N-[1-(2-methoxyethyl)-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]piperidine-4-carboxamide?
The InChIKey is GUZYKPOXLSAVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O2/c1-33-26(19-34-13-4-3-5-14-34)24(18-30-33)21-6-7-23-22(16-21)17-27(31-25(23)10-15-36-2)32-28(35)20-8-11-29-12-9-20/h6-7,16-18,20,29H,3-5,8-15,19H2,1-2H3,(H,31,32,35).
What are the key properties of N-[1-(2-methoxyethyl)-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]piperidine-4-carboxamide?
N-[1-(2-methoxyethyl)-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]piperidine-4-carboxamide has a molecular weight of 490.65 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methoxyethyl)-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 140816462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).