(3R)-1-(6-chloropyridazin-3-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]piperidine-3-carboxamide

C23H29ClN4O3 — CID 96558407

IUPAC(3R)-1-(6-chloropyridazin-3-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]piperidine-3-carboxamide
SMILESCOc1ccc(C2(CNC(=O)[C@@H]3CCCN(c4ccc(Cl)nn4)C3)CCOCC2)cc1
InChIInChI=1S/C23H29ClN4O3/c1-30-19-6-4-18(5-7-19)23(10-13-31-14-11-23)16-25-22(29)17-3-2-12-28(15-17)21-9-8-20(24)26-27-21/h4-9,17H,2-3,10-16H2,1H3,(H,25,29)/t17-/m1/s1
InChIKeyAYQZALVPQAUKNE-QGZVFWFLSA-N
MW444.96 g/mol
LogP3.22
Rot. Bonds6

About (3R)-1-(6-chloropyridazin-3-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]piperidine-3-carboxamide

(3R)-1-(6-chloropyridazin-3-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]piperidine-3-carboxamide (PubChem CID 96558407) has the molecular formula C23H29ClN4O3 and a molecular weight of 444.96 g/mol. Its IUPAC name is (3R)-1-(6-chloropyridazin-3-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(6-chloropyridazin-3-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]piperidine-3-carboxamide
PubChem CID96558407
Molecular FormulaC23H29ClN4O3
Molecular Weight444.96 g/mol
Exact Mass444.19
IUPAC Name(3R)-1-(6-chloropyridazin-3-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]piperidine-3-carboxamide
SMILESCOc1ccc(C2(CNC(=O)[C@@H]3CCCN(c4ccc(Cl)nn4)C3)CCOCC2)cc1
InChIInChI=1S/C23H29ClN4O3/c1-30-19-6-4-18(5-7-19)23(10-13-31-14-11-23)16-25-22(29)17-3-2-12-28(15-17)21-9-8-20(24)26-27-21/h4-9,17H,2-3,10-16H2,1H3,(H,25,29)/t17-/m1/s1
InChIKeyAYQZALVPQAUKNE-QGZVFWFLSA-N
XLogP3.22
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-(6-chloropyridazin-3-yl)-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 51983369
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CID 96556893
(3S)-1-(6-chloropyridazin-3-yl)-N-[2-(2-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 94161671
(3S)-1-(6-chloropyridazin-3-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 51983817
(3R)-1-(6-chloropyridazin-3-yl)-N-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide
CID 94161179
N-[(4-chlorophenyl)methyl]-1-(6-methoxypyridazin-3-yl)piperidine-3-carboxamide
CID 71701098
(3S)-1-(6-chloropyridazin-3-yl)-N-[(1S)-1-(2-methoxyphenyl)propyl]piperidine-3-carboxamide
CID 51956311
N'-(2-chlorophenyl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]oxamide
CID 27452218
4-chloro-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 40617546
1-[6-(4-methoxyphenyl)pyridazin-3-yl]-N-[2-(4-methylphenoxy)ethyl]piperidine-3-carboxamide
CID 121071116
(3S)-1-ethylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]piperidine-3-carboxamide
CID 98004889
2-chloro-6-fluoro-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 27448939

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(6-chloropyridazin-3-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(6-chloropyridazin-3-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]piperidine-3-carboxamide (CID 96558407) is (3R)-1-(6-chloropyridazin-3-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(6-chloropyridazin-3-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(6-chloropyridazin-3-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]piperidine-3-carboxamide is COc1ccc(C2(CNC(=O)[C@@H]3CCCN(c4ccc(Cl)nn4)C3)CCOCC2)cc1.
What is the InChIKey of (3R)-1-(6-chloropyridazin-3-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]piperidine-3-carboxamide?
The InChIKey is AYQZALVPQAUKNE-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H29ClN4O3/c1-30-19-6-4-18(5-7-19)23(10-13-31-14-11-23)16-25-22(29)17-3-2-12-28(15-17)21-9-8-20(24)26-27-21/h4-9,17H,2-3,10-16H2,1H3,(H,25,29)/t17-/m1/s1.
What are the key properties of (3R)-1-(6-chloropyridazin-3-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]piperidine-3-carboxamide?
(3R)-1-(6-chloropyridazin-3-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]piperidine-3-carboxamide has a molecular weight of 444.96 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(6-chloropyridazin-3-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 96558407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).