tert-butyl 3-[2-(2,2-dimethoxyethoxy)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

About tert-butyl 3-[2-(2,2-dimethoxyethoxy)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[2-(2,2-dimethoxyethoxy)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 169000377) has the molecular formula C30H36FN7O5 and a molecular weight of 593.66 g/mol. Its IUPAC name is tert-butyl 3-[2-(2,2-dimethoxyethoxy)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name	tert-butyl 3-[2-(2,2-dimethoxyethoxy)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID	169000377
Molecular Formula	C30H36FN7O5
Molecular Weight	593.66 g/mol
Exact Mass	593.28
IUPAC Name	tert-butyl 3-[2-(2,2-dimethoxyethoxy)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILES	COC(COc1nc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2cnc(-c3c(C)ccc4[nH]ncc34)c(F)c2n1)OC
InChI	InChI=1S/C30H36FN7O5/c1-16-7-10-21-19(12-33-36-21)23(16)26-24(31)25-20(11-32-26)27(35-28(34-25)42-15-22(40-5)41-6)37-13-17-8-9-18(14-37)38(17)29(39)43-30(2,3)4/h7,10-12,17-18,22H,8-9,13-15H2,1-6H3,(H,33,36)
InChIKey	YOFBHECNOHPPJX-UHFFFAOYSA-N
XLogP	4.60
TPSA	127.82 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	7
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.66
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(2,2-dimethoxyethoxy)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[2-(2,2-dimethoxyethoxy)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 169000377) is tert-butyl 3-[2-(2,2-dimethoxyethoxy)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-(2,2-dimethoxyethoxy)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[2-(2,2-dimethoxyethoxy)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COC(COc1nc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2cnc(-c3c(C)ccc4[nH]ncc34)c(F)c2n1)OC.

What is the InChIKey of tert-butyl 3-[2-(2,2-dimethoxyethoxy)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is YOFBHECNOHPPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN7O5/c1-16-7-10-21-19(12-33-36-21)23(16)26-24(31)25-20(11-32-26)27(35-28(34-25)42-15-22(40-5)41-6)37-13-17-8-9-18(14-37)38(17)29(39)43-30(2,3)4/h7,10-12,17-18,22H,8-9,13-15H2,1-6H3,(H,33,36).

What are the key properties of tert-butyl 3-[2-(2,2-dimethoxyethoxy)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[2-(2,2-dimethoxyethoxy)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 593.66 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-(2,2-dimethoxyethoxy)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 169000377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).