1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-3-[9-(oxetan-3-yl)-2-oxa-6,9-diazaspiro[4.5]decan-6-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one

C31H40ClN7O3 — CID 166543207

About 1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-3-[9-(oxetan-3-yl)-2-oxa-6,9-diazaspiro[4.5]decan-6-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one

1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-3-[9-(oxetan-3-yl)-2-oxa-6,9-diazaspiro[4.5]decan-6-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (PubChem CID 166543207) has the molecular formula C31H40ClN7O3 and a molecular weight of 594.16 g/mol. Its IUPAC name is 1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-3-[9-(oxetan-3-yl)-2-oxa-6,9-diazaspiro[4.5]decan-6-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-3-[9-(oxetan-3-yl)-2-oxa-6,9-diazaspiro[4.5]decan-6-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
• PubChem CID: 166543207
• Molecular Formula: C31H40ClN7O3
• Molecular Weight: 594.16 g/mol
• Exact Mass: 593.29
• IUPAC Name: 1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-3-[9-(oxetan-3-yl)-2-oxa-6,9-diazaspiro[4.5]decan-6-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
• SMILES: [H]/N=C/c1c(N)cc(C)c(Cl)c1-c1c(N2CCN(C3COC3)CC23CCOC3)nn(C2CC3(C2)CN(C(=O)C=C)C3)c1C
• InChI: InChI=1S/C31H40ClN7O3/c1-4-25(40)37-15-30(16-37)10-21(11-30)39-20(3)26(27-23(12-33)24(34)9-19(2)28(27)32)29(35-39)38-7-6-36(22-13-42-14-22)17-31(38)5-8-41-18-31/h4,9,12,21-22,33H,1,5-8,10-11,13-18,34H2,2-3H3/b33-12+
• InChIKey: ZJOLLDPQYUXERM-RVDKCFQWSA-N
• XLogP: 3.43
• TPSA: 112.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.16
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-3-[9-(oxetan-3-yl)-2-oxa-6,9-diazaspiro[4.5]decan-6-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-3-[9-(oxetan-3-yl)-2-oxa-6,9-diazaspiro[4.5]decan-6-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (CID 166543207) is 1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-3-[9-(oxetan-3-yl)-2-oxa-6,9-diazaspiro[4.5]decan-6-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-3-[9-(oxetan-3-yl)-2-oxa-6,9-diazaspiro[4.5]decan-6-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-3-[9-(oxetan-3-yl)-2-oxa-6,9-diazaspiro[4.5]decan-6-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is [H]/N=C/c1c(N)cc(C)c(Cl)c1-c1c(N2CCN(C3COC3)CC23CCOC3)nn(C2CC3(C2)CN(C(=O)C=C)C3)c1C.

What is the InChIKey of 1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-3-[9-(oxetan-3-yl)-2-oxa-6,9-diazaspiro[4.5]decan-6-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

The InChIKey is ZJOLLDPQYUXERM-RVDKCFQWSA-N. The full InChI is InChI=1S/C31H40ClN7O3/c1-4-25(40)37-15-30(16-37)10-21(11-30)39-20(3)26(27-23(12-33)24(34)9-19(2)28(27)32)29(35-39)38-7-6-36(22-13-42-14-22)17-31(38)5-8-41-18-31/h4,9,12,21-22,33H,1,5-8,10-11,13-18,34H2,2-3H3/b33-12+.

What are the key properties of 1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-3-[9-(oxetan-3-yl)-2-oxa-6,9-diazaspiro[4.5]decan-6-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-3-[9-(oxetan-3-yl)-2-oxa-6,9-diazaspiro[4.5]decan-6-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one has a molecular weight of 594.16 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-3-[9-(oxetan-3-yl)-2-oxa-6,9-diazaspiro[4.5]decan-6-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 166543207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).