1-[7-[4-(2-chloro-3-methylphenyl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

C27H32ClN3O2 — CID 167037668

About 1-[7-[4-(2-chloro-3-methylphenyl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

1-[7-[4-(2-chloro-3-methylphenyl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (PubChem CID 167037668) has the molecular formula C27H32ClN3O2 and a molecular weight of 466.03 g/mol. Its IUPAC name is 1-[7-[4-(2-chloro-3-methylphenyl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[7-[4-(2-chloro-3-methylphenyl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
• PubChem CID: 167037668
• Molecular Formula: C27H32ClN3O2
• Molecular Weight: 466.03 g/mol
• Exact Mass: 465.22
• IUPAC Name: 1-[7-[4-(2-chloro-3-methylphenyl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cccc(C)c5Cl)c3C)COC(C)(C)C4)C2)C1
• InChI: InChI=1S/C27H32ClN3O2/c1-6-22(32)31-15-27(16-31)10-11-30(14-27)25-18(3)23(19-9-7-8-17(2)24(19)28)20-13-33-26(4,5)12-21(20)29-25/h6-9H,1,10-16H2,2-5H3
• InChIKey: FTTBKAHDVUHOGZ-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 45.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.03
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[7-[4-(2-chloro-3-methylphenyl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[7-[4-(2-chloro-3-methylphenyl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (CID 167037668) is 1-[7-[4-(2-chloro-3-methylphenyl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[7-[4-(2-chloro-3-methylphenyl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[7-[4-(2-chloro-3-methylphenyl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cccc(C)c5Cl)c3C)COC(C)(C)C4)C2)C1.

What is the InChIKey of 1-[7-[4-(2-chloro-3-methylphenyl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?

The InChIKey is FTTBKAHDVUHOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O2/c1-6-22(32)31-15-27(16-31)10-11-30(14-27)25-18(3)23(19-9-7-8-17(2)24(19)28)20-13-33-26(4,5)12-21(20)29-25/h6-9H,1,10-16H2,2-5H3.

What are the key properties of 1-[7-[4-(2-chloro-3-methylphenyl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?

1-[7-[4-(2-chloro-3-methylphenyl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one has a molecular weight of 466.03 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[4-(2-chloro-3-methylphenyl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 167037668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).