2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-quinolin-3-ylpyridazin-3-one

C26H25ClN4O — CID 70297090

IUPAC2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-quinolin-3-ylpyridazin-3-one
SMILESNCC1(c2cccc(Cl)c2)CCC(n2nc(-c3cnc4ccccc4c3)ccc2=O)CC1
InChIInChI=1S/C26H25ClN4O/c27-21-6-3-5-20(15-21)26(17-28)12-10-22(11-13-26)31-25(32)9-8-24(30-31)19-14-18-4-1-2-7-23(18)29-16-19/h1-9,14-16,22H,10-13,17,28H2
InChIKeyNECBMTYBQMTBEU-UHFFFAOYSA-N
MW444.97 g/mol
LogP5.12
Rot. Bonds4

About 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-quinolin-3-ylpyridazin-3-one

2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-quinolin-3-ylpyridazin-3-one (PubChem CID 70297090) has the molecular formula C26H25ClN4O and a molecular weight of 444.97 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-quinolin-3-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-quinolin-3-ylpyridazin-3-one
PubChem CID70297090
Molecular FormulaC26H25ClN4O
Molecular Weight444.97 g/mol
Exact Mass444.17
IUPAC Name2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-quinolin-3-ylpyridazin-3-one
SMILESNCC1(c2cccc(Cl)c2)CCC(n2nc(-c3cnc4ccccc4c3)ccc2=O)CC1
InChIInChI=1S/C26H25ClN4O/c27-21-6-3-5-20(15-21)26(17-28)12-10-22(11-13-26)31-25(32)9-8-24(30-31)19-14-18-4-1-2-7-23(18)29-16-19/h1-9,14-16,22H,10-13,17,28H2
InChIKeyNECBMTYBQMTBEU-UHFFFAOYSA-N
XLogP5.12
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.97
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-quinolin-3-ylpyridazin-3-one?
The IUPAC name of 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-quinolin-3-ylpyridazin-3-one (CID 70297090) is 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-quinolin-3-ylpyridazin-3-one.
What is the SMILES notation for 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-quinolin-3-ylpyridazin-3-one?
The canonical SMILES for 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-quinolin-3-ylpyridazin-3-one is NCC1(c2cccc(Cl)c2)CCC(n2nc(-c3cnc4ccccc4c3)ccc2=O)CC1.
What is the InChIKey of 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-quinolin-3-ylpyridazin-3-one?
The InChIKey is NECBMTYBQMTBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O/c27-21-6-3-5-20(15-21)26(17-28)12-10-22(11-13-26)31-25(32)9-8-24(30-31)19-14-18-4-1-2-7-23(18)29-16-19/h1-9,14-16,22H,10-13,17,28H2.
What are the key properties of 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-quinolin-3-ylpyridazin-3-one?
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-quinolin-3-ylpyridazin-3-one has a molecular weight of 444.97 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-quinolin-3-ylpyridazin-3-one is sourced from PubChem (CID 70297090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).