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

C31H34N6O3 — CID 146676216

IUPACN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methylphenoxy)piperidine-1-carbonyl]pyridazine-3-carboxamide
SMILESCc1ccc(OC2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4)nn3)CC2)cc1
InChIInChI=1S/C31H34N6O3/c1-22-2-8-26(9-3-22)40-27-14-18-37(19-15-27)31(39)29-11-10-28(34-35-29)30(38)33-25-12-16-36(17-13-25)21-24-6-4-23(20-32)5-7-24/h2-11,25,27H,12-19,21H2,1H3,(H,33,38)
InChIKeyRFYYTEWAEFWDKF-UHFFFAOYSA-N
MW538.65 g/mol
LogP3.73
Rot. Bonds7

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

N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methylphenoxy)piperidine-1-carbonyl]pyridazine-3-carboxamide (PubChem CID 146676216) 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-methylphenoxy)piperidine-1-carbonyl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methylphenoxy)piperidine-1-carbonyl]pyridazine-3-carboxamide
PubChem CID146676216
Molecular FormulaC31H34N6O3
Molecular Weight538.65 g/mol
Exact Mass538.27
IUPAC NameN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methylphenoxy)piperidine-1-carbonyl]pyridazine-3-carboxamide
SMILESCc1ccc(OC2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4)nn3)CC2)cc1
InChIInChI=1S/C31H34N6O3/c1-22-2-8-26(9-3-22)40-27-14-18-37(19-15-27)31(39)29-11-10-28(34-35-29)30(38)33-25-12-16-36(17-13-25)21-24-6-4-23(20-32)5-7-24/h2-11,25,27H,12-19,21H2,1H3,(H,33,38)
InChIKeyRFYYTEWAEFWDKF-UHFFFAOYSA-N
XLogP3.73
TPSA111.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methylphenoxy)piperidine-1-carbonyl]pyridazine-3-carboxamide?
The IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methylphenoxy)piperidine-1-carbonyl]pyridazine-3-carboxamide (CID 146676216) is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methylphenoxy)piperidine-1-carbonyl]pyridazine-3-carboxamide.
What is the SMILES notation for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methylphenoxy)piperidine-1-carbonyl]pyridazine-3-carboxamide?
The canonical SMILES for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methylphenoxy)piperidine-1-carbonyl]pyridazine-3-carboxamide is Cc1ccc(OC2CCN(C(=O)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-methylphenoxy)piperidine-1-carbonyl]pyridazine-3-carboxamide?
The InChIKey is RFYYTEWAEFWDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O3/c1-22-2-8-26(9-3-22)40-27-14-18-37(19-15-27)31(39)29-11-10-28(34-35-29)30(38)33-25-12-16-36(17-13-25)21-24-6-4-23(20-32)5-7-24/h2-11,25,27H,12-19,21H2,1H3,(H,33,38).
What are the key properties of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methylphenoxy)piperidine-1-carbonyl]pyridazine-3-carboxamide?
N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methylphenoxy)piperidine-1-carbonyl]pyridazine-3-carboxamide has a molecular weight of 538.65 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methylphenoxy)piperidine-1-carbonyl]pyridazine-3-carboxamide is sourced from PubChem (CID 146676216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).