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

C29H40N6O — CID 166702221

IUPAC1,4-diethyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]piperidine-4-carboxamide
SMILESCCN1CCC(CC)(C(=O)Nc2cc3cc(-c4cnn(C)c4CN4CCCCC4)ccc3cn2)CC1
InChIInChI=1S/C29H40N6O/c1-4-29(11-15-34(5-2)16-12-29)28(36)32-27-18-24-17-22(9-10-23(24)19-30-27)25-20-31-33(3)26(25)21-35-13-7-6-8-14-35/h9-10,17-20H,4-8,11-16,21H2,1-3H3,(H,30,32,36)
InChIKeyNEBUFZMJBCAZJK-UHFFFAOYSA-N
MW488.68 g/mol
LogP5.07
Rot. Bonds7

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

1,4-diethyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]piperidine-4-carboxamide (PubChem CID 166702221) has the molecular formula C29H40N6O and a molecular weight of 488.68 g/mol. Its IUPAC name is 1,4-diethyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1,4-diethyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]piperidine-4-carboxamide
PubChem CID166702221
Molecular FormulaC29H40N6O
Molecular Weight488.68 g/mol
Exact Mass488.33
IUPAC Name1,4-diethyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]piperidine-4-carboxamide
SMILESCCN1CCC(CC)(C(=O)Nc2cc3cc(-c4cnn(C)c4CN4CCCCC4)ccc3cn2)CC1
InChIInChI=1S/C29H40N6O/c1-4-29(11-15-34(5-2)16-12-29)28(36)32-27-18-24-17-22(9-10-23(24)19-30-27)25-20-31-33(3)26(25)21-35-13-7-6-8-14-35/h9-10,17-20H,4-8,11-16,21H2,1-3H3,(H,30,32,36)
InChIKeyNEBUFZMJBCAZJK-UHFFFAOYSA-N
XLogP5.07
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.68
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,4-diethyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]piperidine-4-carboxamide?
The IUPAC name of 1,4-diethyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]piperidine-4-carboxamide (CID 166702221) is 1,4-diethyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1,4-diethyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]piperidine-4-carboxamide?
The canonical SMILES for 1,4-diethyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]piperidine-4-carboxamide is CCN1CCC(CC)(C(=O)Nc2cc3cc(-c4cnn(C)c4CN4CCCCC4)ccc3cn2)CC1.
What is the InChIKey of 1,4-diethyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]piperidine-4-carboxamide?
The InChIKey is NEBUFZMJBCAZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O/c1-4-29(11-15-34(5-2)16-12-29)28(36)32-27-18-24-17-22(9-10-23(24)19-30-27)25-20-31-33(3)26(25)21-35-13-7-6-8-14-35/h9-10,17-20H,4-8,11-16,21H2,1-3H3,(H,30,32,36).
What are the key properties of 1,4-diethyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]piperidine-4-carboxamide?
1,4-diethyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]piperidine-4-carboxamide has a molecular weight of 488.68 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diethyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 166702221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).