2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-cyclopropyl-3-oxo-6-phenylpyridazine-4-carboxamide;formic acid

C28H31ClN4O4 — CID 71184753

IUPAC2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-cyclopropyl-3-oxo-6-phenylpyridazine-4-carboxamide;formic acid
SMILESNCC1(c2cccc(Cl)c2)CCC(n2nc(-c3ccccc3)cc(C(=O)NC3CC3)c2=O)CC1.O=CO
InChIInChI=1S/C27H29ClN4O2.CH2O2/c28-20-8-4-7-19(15-20)27(17-29)13-11-22(12-14-27)32-26(34)23(25(33)30-21-9-10-21)16-24(31-32)18-5-2-1-3-6-18;2-1-3/h1-8,15-16,21-22H,9-14,17,29H2,(H,30,33);1H,(H,2,3)
InChIKeyHEWOXWBCIIHSQR-UHFFFAOYSA-N
MW523.03 g/mol
LogP4.17
Rot. Bonds6

About 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-cyclopropyl-3-oxo-6-phenylpyridazine-4-carboxamide;formic acid

2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-cyclopropyl-3-oxo-6-phenylpyridazine-4-carboxamide;formic acid (PubChem CID 71184753) has the molecular formula C28H31ClN4O4 and a molecular weight of 523.03 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-cyclopropyl-3-oxo-6-phenylpyridazine-4-carboxamide;formic acid.

Molecular Properties

Compound Name2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-cyclopropyl-3-oxo-6-phenylpyridazine-4-carboxamide;formic acid
PubChem CID71184753
Molecular FormulaC28H31ClN4O4
Molecular Weight523.03 g/mol
Exact Mass522.20
IUPAC Name2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-cyclopropyl-3-oxo-6-phenylpyridazine-4-carboxamide;formic acid
SMILESNCC1(c2cccc(Cl)c2)CCC(n2nc(-c3ccccc3)cc(C(=O)NC3CC3)c2=O)CC1.O=CO
InChIInChI=1S/C27H29ClN4O2.CH2O2/c28-20-8-4-7-19(15-20)27(17-29)13-11-22(12-14-27)32-26(34)23(25(33)30-21-9-10-21)16-24(31-32)18-5-2-1-3-6-18;2-1-3/h1-8,15-16,21-22H,9-14,17,29H2,(H,30,33);1H,(H,2,3)
InChIKeyHEWOXWBCIIHSQR-UHFFFAOYSA-N
XLogP4.17
TPSA127.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.03
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-cyclopropyl-3-oxo-6-phenylpyridazine-4-carboxamide;formic acid with MolForge

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Related Compounds

2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-oxo-6-phenylpyridazine-4-carbohydrazide
CID 69095899
N-[[2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-oxo-6-phenylpyridazin-4-yl]amino]formamide
CID 174584804
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-phenylpyridazin-3-one;hydrochloride
CID 71184621
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-(1-oxidopyridin-1-ium-3-yl)-3-oxopyridazine-4-carboxylic acid
CID 123351477
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-(4-methylphenyl)pyridazin-3-one
CID 70296028
3-[1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)benzamide
CID 70296288
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-pyridin-3-ylpyridazin-3-one;hydrochloride
CID 71184626
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-quinolin-3-ylpyridazin-3-one
CID 70297090
2-[4-[1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-oxopyridazin-3-yl]triazol-1-yl]acetic acid
CID 71184446
N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]pyridine-4-carboxamide;hydrochloride
CID 71184788
N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]pyridazine-3-carboxamide
CID 70296559
ethyl 2-[4-(3-chlorophenyl)-4-methylcyclohexyl]-3-oxo-6-pyridin-3-ylpyridazine-4-carboxylate
CID 70296708

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-cyclopropyl-3-oxo-6-phenylpyridazine-4-carboxamide;formic acid?
The IUPAC name of 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-cyclopropyl-3-oxo-6-phenylpyridazine-4-carboxamide;formic acid (CID 71184753) is 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-cyclopropyl-3-oxo-6-phenylpyridazine-4-carboxamide;formic acid.
What is the SMILES notation for 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-cyclopropyl-3-oxo-6-phenylpyridazine-4-carboxamide;formic acid?
The canonical SMILES for 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-cyclopropyl-3-oxo-6-phenylpyridazine-4-carboxamide;formic acid is NCC1(c2cccc(Cl)c2)CCC(n2nc(-c3ccccc3)cc(C(=O)NC3CC3)c2=O)CC1.O=CO.
What is the InChIKey of 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-cyclopropyl-3-oxo-6-phenylpyridazine-4-carboxamide;formic acid?
The InChIKey is HEWOXWBCIIHSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O2.CH2O2/c28-20-8-4-7-19(15-20)27(17-29)13-11-22(12-14-27)32-26(34)23(25(33)30-21-9-10-21)16-24(31-32)18-5-2-1-3-6-18;2-1-3/h1-8,15-16,21-22H,9-14,17,29H2,(H,30,33);1H,(H,2,3).
What are the key properties of 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-cyclopropyl-3-oxo-6-phenylpyridazine-4-carboxamide;formic acid?
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-cyclopropyl-3-oxo-6-phenylpyridazine-4-carboxamide;formic acid has a molecular weight of 523.03 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-cyclopropyl-3-oxo-6-phenylpyridazine-4-carboxamide;formic acid is sourced from PubChem (CID 71184753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).