tert-butyl 7-[4-(2-amino-3-methoxy-6-methylphenyl)-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate

C30H39N5O4 — CID 170548560

About tert-butyl 7-[4-(2-amino-3-methoxy-6-methylphenyl)-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate

tert-butyl 7-[4-(2-amino-3-methoxy-6-methylphenyl)-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate (PubChem CID 170548560) has the molecular formula C30H39N5O4 and a molecular weight of 533.67 g/mol. Its IUPAC name is tert-butyl 7-[4-(2-amino-3-methoxy-6-methylphenyl)-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[4-(2-amino-3-methoxy-6-methylphenyl)-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
• PubChem CID: 170548560
• Molecular Formula: C30H39N5O4
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.30
• IUPAC Name: tert-butyl 7-[4-(2-amino-3-methoxy-6-methylphenyl)-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
• SMILES: COc1ccc(C)c(-c2c(C#N)c(N3CCC4(CN(C(=O)OC(C)(C)C)C4)C3)nc3c2COC(C)(C)C3)c1N
• InChI: InChI=1S/C30H39N5O4/c1-18-8-9-22(37-7)25(32)23(18)24-19(13-31)26(33-21-12-29(5,6)38-14-20(21)24)34-11-10-30(15-34)16-35(17-30)27(36)39-28(2,3)4/h8-9H,10-12,14-17,32H2,1-7H3
• InChIKey: XJXLGEUEFSMCFP-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 113.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[4-(2-amino-3-methoxy-6-methylphenyl)-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?

The IUPAC name of tert-butyl 7-[4-(2-amino-3-methoxy-6-methylphenyl)-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate (CID 170548560) is tert-butyl 7-[4-(2-amino-3-methoxy-6-methylphenyl)-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[4-(2-amino-3-methoxy-6-methylphenyl)-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?

The canonical SMILES for tert-butyl 7-[4-(2-amino-3-methoxy-6-methylphenyl)-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate is COc1ccc(C)c(-c2c(C#N)c(N3CCC4(CN(C(=O)OC(C)(C)C)C4)C3)nc3c2COC(C)(C)C3)c1N.

What is the InChIKey of tert-butyl 7-[4-(2-amino-3-methoxy-6-methylphenyl)-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?

The InChIKey is XJXLGEUEFSMCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O4/c1-18-8-9-22(37-7)25(32)23(18)24-19(13-31)26(33-21-12-29(5,6)38-14-20(21)24)34-11-10-30(15-34)16-35(17-30)27(36)39-28(2,3)4/h8-9H,10-12,14-17,32H2,1-7H3.

What are the key properties of tert-butyl 7-[4-(2-amino-3-methoxy-6-methylphenyl)-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?

tert-butyl 7-[4-(2-amino-3-methoxy-6-methylphenyl)-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate has a molecular weight of 533.67 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[4-(2-amino-3-methoxy-6-methylphenyl)-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 170548560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).