4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol

C33H36F2N6O2 — CID 168679343

IUPAC4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol
SMILESCCc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@]56CCCN5C[C@@H](F)C6)nc4c3F)c12
InChIInChI=1S/C33H36F2N6O2/c1-2-19-5-3-6-20-11-24(42)12-25(27(19)20)29-28(35)30-26(14-36-29)31(40-16-22-7-8-23(17-40)37-22)39-32(38-30)43-18-33-9-4-10-41(33)15-21(34)13-33/h3,5-6,11-12,14,21-23,37,42H,2,4,7-10,13,15-18H2,1H3/t21-,22?,23?,33+/m0/s1
InChIKeyQZNGKEDSAWYQMJ-QXHYLRJASA-N
MW586.69 g/mol
LogP5.15
Rot. Bonds6

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol (PubChem CID 168679343) has the molecular formula C33H36F2N6O2 and a molecular weight of 586.69 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol.

Molecular Properties

Compound Name4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol
PubChem CID168679343
Molecular FormulaC33H36F2N6O2
Molecular Weight586.69 g/mol
Exact Mass586.29
IUPAC Name4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol
SMILESCCc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@]56CCCN5C[C@@H](F)C6)nc4c3F)c12
InChIInChI=1S/C33H36F2N6O2/c1-2-19-5-3-6-20-11-24(42)12-25(27(19)20)29-28(35)30-26(14-36-29)31(40-16-22-7-8-23(17-40)37-22)39-32(38-30)43-18-33-9-4-10-41(33)15-21(34)13-33/h3,5-6,11-12,14,21-23,37,42H,2,4,7-10,13,15-18H2,1H3/t21-,22?,23?,33+/m0/s1
InChIKeyQZNGKEDSAWYQMJ-QXHYLRJASA-N
XLogP5.15
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol?
The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol (CID 168679343) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol.
What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol?
The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol is CCc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@]56CCCN5C[C@@H](F)C6)nc4c3F)c12.
What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol?
The InChIKey is QZNGKEDSAWYQMJ-QXHYLRJASA-N. The full InChI is InChI=1S/C33H36F2N6O2/c1-2-19-5-3-6-20-11-24(42)12-25(27(19)20)29-28(35)30-26(14-36-29)31(40-16-22-7-8-23(17-40)37-22)39-32(38-30)43-18-33-9-4-10-41(33)15-21(34)13-33/h3,5-6,11-12,14,21-23,37,42H,2,4,7-10,13,15-18H2,1H3/t21-,22?,23?,33+/m0/s1.
What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol?
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol has a molecular weight of 586.69 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol is sourced from PubChem (CID 168679343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).