N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidin-1-yl]pyridazine-3-carboxamide

C31H34N6O3 — CID 66710610

IUPACN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidin-1-yl]pyridazine-3-carboxamide
SMILESCOc1ccc(C(=O)C2CCN(c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4)nn3)CC2)cc1
InChIInChI=1S/C31H34N6O3/c1-40-27-8-6-24(7-9-27)30(38)25-12-18-37(19-13-25)29-11-10-28(34-35-29)31(39)33-26-14-16-36(17-15-26)21-23-4-2-22(20-32)3-5-23/h2-11,25-26H,12-19,21H2,1H3,(H,33,39)
InChIKeyUZPPXFTWQGIEIS-UHFFFAOYSA-N
MW538.65 g/mol
LogP3.85
Rot. Bonds8

About N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidin-1-yl]pyridazine-3-carboxamide

N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidin-1-yl]pyridazine-3-carboxamide (PubChem CID 66710610) has the molecular formula C31H34N6O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidin-1-yl]pyridazine-3-carboxamide
PubChem CID66710610
Molecular FormulaC31H34N6O3
Molecular Weight538.65 g/mol
Exact Mass538.27
IUPAC NameN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidin-1-yl]pyridazine-3-carboxamide
SMILESCOc1ccc(C(=O)C2CCN(c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4)nn3)CC2)cc1
InChIInChI=1S/C31H34N6O3/c1-40-27-8-6-24(7-9-27)30(38)25-12-18-37(19-13-25)29-11-10-28(34-35-29)31(39)33-26-14-16-36(17-15-26)21-23-4-2-22(20-32)3-5-23/h2-11,25-26H,12-19,21H2,1H3,(H,33,39)
InChIKeyUZPPXFTWQGIEIS-UHFFFAOYSA-N
XLogP3.85
TPSA111.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidin-1-yl]pyridazine-3-carboxamide?
The IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidin-1-yl]pyridazine-3-carboxamide (CID 66710610) is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidin-1-yl]pyridazine-3-carboxamide.
What is the SMILES notation for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidin-1-yl]pyridazine-3-carboxamide?
The canonical SMILES for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidin-1-yl]pyridazine-3-carboxamide is COc1ccc(C(=O)C2CCN(c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4)nn3)CC2)cc1.
What is the InChIKey of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidin-1-yl]pyridazine-3-carboxamide?
The InChIKey is UZPPXFTWQGIEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O3/c1-40-27-8-6-24(7-9-27)30(38)25-12-18-37(19-13-25)29-11-10-28(34-35-29)31(39)33-26-14-16-36(17-15-26)21-23-4-2-22(20-32)3-5-23/h2-11,25-26H,12-19,21H2,1H3,(H,33,39).
What are the key properties of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidin-1-yl]pyridazine-3-carboxamide?
N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidin-1-yl]pyridazine-3-carboxamide has a molecular weight of 538.65 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 66710610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).