[4-[4-(5-amino-6-oxo-3-pyridin-3-ylpyridazin-1-yl)-1-(3-chlorophenyl)cyclohexyl]-2-methylbutan-2-yl] carbamate

C27H32ClN5O3 — CID 175262686

About [4-[4-(5-amino-6-oxo-3-pyridin-3-ylpyridazin-1-yl)-1-(3-chlorophenyl)cyclohexyl]-2-methylbutan-2-yl] carbamate

[4-[4-(5-amino-6-oxo-3-pyridin-3-ylpyridazin-1-yl)-1-(3-chlorophenyl)cyclohexyl]-2-methylbutan-2-yl] carbamate (PubChem CID 175262686) has the molecular formula C27H32ClN5O3 and a molecular weight of 510.04 g/mol. Its IUPAC name is [4-[4-(5-amino-6-oxo-3-pyridin-3-ylpyridazin-1-yl)-1-(3-chlorophenyl)cyclohexyl]-2-methylbutan-2-yl] carbamate.

Molecular Properties

• Compound Name: [4-[4-(5-amino-6-oxo-3-pyridin-3-ylpyridazin-1-yl)-1-(3-chlorophenyl)cyclohexyl]-2-methylbutan-2-yl] carbamate
• PubChem CID: 175262686
• Molecular Formula: C27H32ClN5O3
• Molecular Weight: 510.04 g/mol
• Exact Mass: 509.22
• IUPAC Name: [4-[4-(5-amino-6-oxo-3-pyridin-3-ylpyridazin-1-yl)-1-(3-chlorophenyl)cyclohexyl]-2-methylbutan-2-yl] carbamate
• SMILES: CC(C)(CCC1(c2cccc(Cl)c2)CCC(n2nc(-c3cccnc3)cc(N)c2=O)CC1)OC(N)=O
• InChI: InChI=1S/C27H32ClN5O3/c1-26(2,36-25(30)35)12-13-27(19-6-3-7-20(28)15-19)10-8-21(9-11-27)33-24(34)22(29)16-23(32-33)18-5-4-14-31-17-18/h3-7,14-17,21H,8-13,29H2,1-2H3,(H2,30,35)
• InChIKey: UUGNFQHYKJJZNP-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 126.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.04
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[4-(5-amino-6-oxo-3-pyridin-3-ylpyridazin-1-yl)-1-(3-chlorophenyl)cyclohexyl]-2-methylbutan-2-yl] carbamate?

The IUPAC name of [4-[4-(5-amino-6-oxo-3-pyridin-3-ylpyridazin-1-yl)-1-(3-chlorophenyl)cyclohexyl]-2-methylbutan-2-yl] carbamate (CID 175262686) is [4-[4-(5-amino-6-oxo-3-pyridin-3-ylpyridazin-1-yl)-1-(3-chlorophenyl)cyclohexyl]-2-methylbutan-2-yl] carbamate.

What is the SMILES notation for [4-[4-(5-amino-6-oxo-3-pyridin-3-ylpyridazin-1-yl)-1-(3-chlorophenyl)cyclohexyl]-2-methylbutan-2-yl] carbamate?

The canonical SMILES for [4-[4-(5-amino-6-oxo-3-pyridin-3-ylpyridazin-1-yl)-1-(3-chlorophenyl)cyclohexyl]-2-methylbutan-2-yl] carbamate is CC(C)(CCC1(c2cccc(Cl)c2)CCC(n2nc(-c3cccnc3)cc(N)c2=O)CC1)OC(N)=O.

What is the InChIKey of [4-[4-(5-amino-6-oxo-3-pyridin-3-ylpyridazin-1-yl)-1-(3-chlorophenyl)cyclohexyl]-2-methylbutan-2-yl] carbamate?

The InChIKey is UUGNFQHYKJJZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O3/c1-26(2,36-25(30)35)12-13-27(19-6-3-7-20(28)15-19)10-8-21(9-11-27)33-24(34)22(29)16-23(32-33)18-5-4-14-31-17-18/h3-7,14-17,21H,8-13,29H2,1-2H3,(H2,30,35).

What are the key properties of [4-[4-(5-amino-6-oxo-3-pyridin-3-ylpyridazin-1-yl)-1-(3-chlorophenyl)cyclohexyl]-2-methylbutan-2-yl] carbamate?

[4-[4-(5-amino-6-oxo-3-pyridin-3-ylpyridazin-1-yl)-1-(3-chlorophenyl)cyclohexyl]-2-methylbutan-2-yl] carbamate has a molecular weight of 510.04 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(5-amino-6-oxo-3-pyridin-3-ylpyridazin-1-yl)-1-(3-chlorophenyl)cyclohexyl]-2-methylbutan-2-yl] carbamate is sourced from PubChem (CID 175262686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).