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'}

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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).