tert-butyl 3-[7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C40H45FN6O5 — CID 162640692

IUPACtert-butyl 3-[7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESC#Cc1cccc2cc(OCOC)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(OCC56CCCN5CCC6)nc4c3F)c12
InChIInChI=1S/C40H45FN6O5/c1-6-25-10-7-11-26-18-29(51-24-49-5)19-30(32(25)26)34-33(41)35-31(20-42-34)36(44-37(43-35)50-23-40-14-8-16-46(40)17-9-15-40)45-21-27-12-13-28(22-45)47(27)38(48)52-39(2,3)4/h1,7,10-11,18-20,27-28H,8-9,12-17,21-24H2,2-5H3
InChIKeyFANOTYMQNRAROE-UHFFFAOYSA-N
MW708.84 g/mol
LogP6.54
Rot. Bonds8

About tert-butyl 3-[7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 162640692) has the molecular formula C40H45FN6O5 and a molecular weight of 708.84 g/mol. Its IUPAC name is tert-butyl 3-[7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID162640692
Molecular FormulaC40H45FN6O5
Molecular Weight708.84 g/mol
Exact Mass708.34
IUPAC Nametert-butyl 3-[7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESC#Cc1cccc2cc(OCOC)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(OCC56CCCN5CCC6)nc4c3F)c12
InChIInChI=1S/C40H45FN6O5/c1-6-25-10-7-11-26-18-29(51-24-49-5)19-30(32(25)26)34-33(41)35-31(20-42-34)36(44-37(43-35)50-23-40-14-8-16-46(40)17-9-15-40)45-21-27-12-13-28(22-45)47(27)38(48)52-39(2,3)4/h1,7,10-11,18-20,27-28H,8-9,12-17,21-24H2,2-5H3
InChIKeyFANOTYMQNRAROE-UHFFFAOYSA-N
XLogP6.54
TPSA102.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.84
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 162640692) is tert-butyl 3-[7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)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-[7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is C#Cc1cccc2cc(OCOC)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(OCC56CCCN5CCC6)nc4c3F)c12.
What is the InChIKey of tert-butyl 3-[7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is FANOTYMQNRAROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45FN6O5/c1-6-25-10-7-11-26-18-29(51-24-49-5)19-30(32(25)26)34-33(41)35-31(20-42-34)36(44-37(43-35)50-23-40-14-8-16-46(40)17-9-15-40)45-21-27-12-13-28(22-45)47(27)38(48)52-39(2,3)4/h1,7,10-11,18-20,27-28H,8-9,12-17,21-24H2,2-5H3.
What are the key properties of tert-butyl 3-[7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 708.84 g/mol, XLogP of 6.54, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 162640692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).