4-[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-2-ol

C31H33FN6O2 — CID 165163004

IUPAC4-[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-2-ol
SMILESOc1cc(-c2ncc3c(N4C[C@H]5CC[C@@H](C4)N5)nc(OCC45CCCN4CCC5)nc3c2F)c2ccccc2c1
InChIInChI=1S/C31H33FN6O2/c32-26-27(24-14-22(39)13-19-5-1-2-6-23(19)24)33-15-25-28(26)35-30(40-18-31-9-3-11-38(31)12-4-10-31)36-29(25)37-16-20-7-8-21(17-37)34-20/h1-2,5-6,13-15,20-21,34,39H,3-4,7-12,16-18H2/t20-,21+
InChIKeySQAQCUBXVDHROC-OYRHEFFESA-N
MW540.64 g/mol
LogP4.64
Rot. Bonds5

About 4-[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-2-ol

4-[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-2-ol (PubChem CID 165163004) has the molecular formula C31H33FN6O2 and a molecular weight of 540.64 g/mol. Its IUPAC name is 4-[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-2-ol.

Molecular Properties

Compound Name4-[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-2-ol
PubChem CID165163004
Molecular FormulaC31H33FN6O2
Molecular Weight540.64 g/mol
Exact Mass540.26
IUPAC Name4-[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-2-ol
SMILESOc1cc(-c2ncc3c(N4C[C@H]5CC[C@@H](C4)N5)nc(OCC45CCCN4CCC5)nc3c2F)c2ccccc2c1
InChIInChI=1S/C31H33FN6O2/c32-26-27(24-14-22(39)13-19-5-1-2-6-23(19)24)33-15-25-28(26)35-30(40-18-31-9-3-11-38(31)12-4-10-31)36-29(25)37-16-20-7-8-21(17-37)34-20/h1-2,5-6,13-15,20-21,34,39H,3-4,7-12,16-18H2/t20-,21+
InChIKeySQAQCUBXVDHROC-OYRHEFFESA-N
XLogP4.64
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.64
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[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-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[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-2-ol?
The IUPAC name of 4-[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-2-ol (CID 165163004) is 4-[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-2-ol.
What is the SMILES notation for 4-[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-2-ol?
The canonical SMILES for 4-[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-2-ol is Oc1cc(-c2ncc3c(N4C[C@H]5CC[C@@H](C4)N5)nc(OCC45CCCN4CCC5)nc3c2F)c2ccccc2c1.
What is the InChIKey of 4-[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-2-ol?
The InChIKey is SQAQCUBXVDHROC-OYRHEFFESA-N. The full InChI is InChI=1S/C31H33FN6O2/c32-26-27(24-14-22(39)13-19-5-1-2-6-23(19)24)33-15-25-28(26)35-30(40-18-31-9-3-11-38(31)12-4-10-31)36-29(25)37-16-20-7-8-21(17-37)34-20/h1-2,5-6,13-15,20-21,34,39H,3-4,7-12,16-18H2/t20-,21+.
What are the key properties of 4-[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-2-ol?
4-[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-2-ol has a molecular weight of 540.64 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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-2-ol is sourced from PubChem (CID 165163004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).