(3S)-1-(6-phenylpyridazin-3-yl)-N-[(4-propoxyphenyl)methyl]piperidine-3-carboxamide

C26H30N4O2 — CID 93055655

IUPAC(3S)-1-(6-phenylpyridazin-3-yl)-N-[(4-propoxyphenyl)methyl]piperidine-3-carboxamide
SMILESCCCOc1ccc(CNC(=O)[C@H]2CCCN(c3ccc(-c4ccccc4)nn3)C2)cc1
InChIInChI=1S/C26H30N4O2/c1-2-17-32-23-12-10-20(11-13-23)18-27-26(31)22-9-6-16-30(19-22)25-15-14-24(28-29-25)21-7-4-3-5-8-21/h3-5,7-8,10-15,22H,2,6,9,16-19H2,1H3,(H,27,31)/t22-/m0/s1
InChIKeyGZMQMQYOJMZJIY-QFIPXVFZSA-N
MW430.55 g/mol
LogP4.47
Rot. Bonds8

About (3S)-1-(6-phenylpyridazin-3-yl)-N-[(4-propoxyphenyl)methyl]piperidine-3-carboxamide

(3S)-1-(6-phenylpyridazin-3-yl)-N-[(4-propoxyphenyl)methyl]piperidine-3-carboxamide (PubChem CID 93055655) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is (3S)-1-(6-phenylpyridazin-3-yl)-N-[(4-propoxyphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(6-phenylpyridazin-3-yl)-N-[(4-propoxyphenyl)methyl]piperidine-3-carboxamide
PubChem CID93055655
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name(3S)-1-(6-phenylpyridazin-3-yl)-N-[(4-propoxyphenyl)methyl]piperidine-3-carboxamide
SMILESCCCOc1ccc(CNC(=O)[C@H]2CCCN(c3ccc(-c4ccccc4)nn3)C2)cc1
InChIInChI=1S/C26H30N4O2/c1-2-17-32-23-12-10-20(11-13-23)18-27-26(31)22-9-6-16-30(19-22)25-15-14-24(28-29-25)21-7-4-3-5-8-21/h3-5,7-8,10-15,22H,2,6,9,16-19H2,1H3,(H,27,31)/t22-/m0/s1
InChIKeyGZMQMQYOJMZJIY-QFIPXVFZSA-N
XLogP4.47
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(6-phenylpyridazin-3-yl)-N-[(4-propoxyphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(6-phenylpyridazin-3-yl)-N-[(4-propoxyphenyl)methyl]piperidine-3-carboxamide (CID 93055655) is (3S)-1-(6-phenylpyridazin-3-yl)-N-[(4-propoxyphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(6-phenylpyridazin-3-yl)-N-[(4-propoxyphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(6-phenylpyridazin-3-yl)-N-[(4-propoxyphenyl)methyl]piperidine-3-carboxamide is CCCOc1ccc(CNC(=O)[C@H]2CCCN(c3ccc(-c4ccccc4)nn3)C2)cc1.
What is the InChIKey of (3S)-1-(6-phenylpyridazin-3-yl)-N-[(4-propoxyphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is GZMQMQYOJMZJIY-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-2-17-32-23-12-10-20(11-13-23)18-27-26(31)22-9-6-16-30(19-22)25-15-14-24(28-29-25)21-7-4-3-5-8-21/h3-5,7-8,10-15,22H,2,6,9,16-19H2,1H3,(H,27,31)/t22-/m0/s1.
What are the key properties of (3S)-1-(6-phenylpyridazin-3-yl)-N-[(4-propoxyphenyl)methyl]piperidine-3-carboxamide?
(3S)-1-(6-phenylpyridazin-3-yl)-N-[(4-propoxyphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 430.55 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(6-phenylpyridazin-3-yl)-N-[(4-propoxyphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 93055655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).