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

C32H35FN6O2 — CID 164521660

IUPAC[8-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]methanol
SMILESOCc1cccc2cccc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OCC56CCCN5CCC6)nc4c3F)c12
InChIInChI=1S/C32H35FN6O2/c33-27-28(24-8-2-6-20-5-1-7-21(18-40)26(20)24)34-15-25-29(27)36-31(41-19-32-11-3-13-39(32)14-4-12-32)37-30(25)38-16-22-9-10-23(17-38)35-22/h1-2,5-8,15,22-23,35,40H,3-4,9-14,16-19H2/t22-,23+
InChIKeySXCRDIFBRNNYTI-ZRZAMGCNSA-N
MW554.67 g/mol
LogP4.42
Rot. Bonds6

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

[8-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]methanol (PubChem CID 164521660) has the molecular formula C32H35FN6O2 and a molecular weight of 554.67 g/mol. Its IUPAC name is [8-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]methanol.

Molecular Properties

Compound Name[8-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]methanol
PubChem CID164521660
Molecular FormulaC32H35FN6O2
Molecular Weight554.67 g/mol
Exact Mass554.28
IUPAC Name[8-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]methanol
SMILESOCc1cccc2cccc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OCC56CCCN5CCC6)nc4c3F)c12
InChIInChI=1S/C32H35FN6O2/c33-27-28(24-8-2-6-20-5-1-7-21(18-40)26(20)24)34-15-25-29(27)36-31(41-19-32-11-3-13-39(32)14-4-12-32)37-30(25)38-16-22-9-10-23(17-38)35-22/h1-2,5-8,15,22-23,35,40H,3-4,9-14,16-19H2/t22-,23+
InChIKeySXCRDIFBRNNYTI-ZRZAMGCNSA-N
XLogP4.42
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.67
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

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CID 156124706
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CID 156124864
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CID 156124898

Frequently Asked Questions

What is the IUPAC name of [8-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]methanol?
The IUPAC name of [8-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]methanol (CID 164521660) is [8-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]methanol.
What is the SMILES notation for [8-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]methanol?
The canonical SMILES for [8-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]methanol is OCc1cccc2cccc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OCC56CCCN5CCC6)nc4c3F)c12.
What is the InChIKey of [8-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]methanol?
The InChIKey is SXCRDIFBRNNYTI-ZRZAMGCNSA-N. The full InChI is InChI=1S/C32H35FN6O2/c33-27-28(24-8-2-6-20-5-1-7-21(18-40)26(20)24)34-15-25-29(27)36-31(41-19-32-11-3-13-39(32)14-4-12-32)37-30(25)38-16-22-9-10-23(17-38)35-22/h1-2,5-8,15,22-23,35,40H,3-4,9-14,16-19H2/t22-,23+.
What are the key properties of [8-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]methanol?
[8-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]methanol has a molecular weight of 554.67 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]methanol is sourced from PubChem (CID 164521660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).