1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(3,3-dimethylmorpholin-4-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one

C27H33ClN6O2 — CID 166543642

About 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(3,3-dimethylmorpholin-4-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one

1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(3,3-dimethylmorpholin-4-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (PubChem CID 166543642) has the molecular formula C27H33ClN6O2 and a molecular weight of 509.05 g/mol. Its IUPAC name is 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(3,3-dimethylmorpholin-4-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(3,3-dimethylmorpholin-4-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
• PubChem CID: 166543642
• Molecular Formula: C27H33ClN6O2
• Molecular Weight: 509.05 g/mol
• Exact Mass: 508.24
• IUPAC Name: 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(3,3-dimethylmorpholin-4-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2(CC(n3nc(N4CCOCC4(C)C)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
• InChI: InChI=1S/C27H33ClN6O2/c1-6-21(35)32-13-27(14-32)10-18(11-27)34-17(3)22(25(31-34)33-7-8-36-15-26(33,4)5)23-19-12-29-30-20(19)9-16(2)24(23)28/h6,9,12,18H,1,7-8,10-11,13-15H2,2-5H3,(H,29,30)
• InChIKey: USPNIMQUYDBNBR-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 79.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.05
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(3,3-dimethylmorpholin-4-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(3,3-dimethylmorpholin-4-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (CID 166543642) is 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(3,3-dimethylmorpholin-4-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(3,3-dimethylmorpholin-4-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(3,3-dimethylmorpholin-4-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CC(n3nc(N4CCOCC4(C)C)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1.

What is the InChIKey of 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(3,3-dimethylmorpholin-4-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

The InChIKey is USPNIMQUYDBNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN6O2/c1-6-21(35)32-13-27(14-32)10-18(11-27)34-17(3)22(25(31-34)33-7-8-36-15-26(33,4)5)23-19-12-29-30-20(19)9-16(2)24(23)28/h6,9,12,18H,1,7-8,10-11,13-15H2,2-5H3,(H,29,30).

What are the key properties of 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(3,3-dimethylmorpholin-4-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(3,3-dimethylmorpholin-4-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one has a molecular weight of 509.05 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(3,3-dimethylmorpholin-4-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 166543642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).