4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethyl-6-fluoro-4a,8a-dihydronaphthalen-2-ol

C33H43FN6O2 — CID 170379768

IUPAC4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethyl-6-fluoro-4a,8a-dihydronaphthalen-2-ol
SMILESCCC1=C(F)C=CC2C=C(O)C=C(N3CCc4c(nc(OCC56CCCN5CCC6)nc4N4CC5CCC(C4)N5)C3)C12
InChIInChI=1S/C33H43FN6O2/c1-2-25-27(34)8-5-21-15-24(41)16-29(30(21)25)38-14-9-26-28(19-38)36-32(42-20-33-10-3-12-40(33)13-4-11-33)37-31(26)39-17-22-6-7-23(18-39)35-22/h5,8,15-16,21-23,30,35,41H,2-4,6-7,9-14,17-20H2,1H3
InChIKeyZQHDQLUKYDOINL-UHFFFAOYSA-N
MW574.75 g/mol
LogP4.56
Rot. Bonds6

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethyl-6-fluoro-4a,8a-dihydronaphthalen-2-ol

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethyl-6-fluoro-4a,8a-dihydronaphthalen-2-ol (PubChem CID 170379768) has the molecular formula C33H43FN6O2 and a molecular weight of 574.75 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethyl-6-fluoro-4a,8a-dihydronaphthalen-2-ol.

Molecular Properties

Compound Name4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethyl-6-fluoro-4a,8a-dihydronaphthalen-2-ol
PubChem CID170379768
Molecular FormulaC33H43FN6O2
Molecular Weight574.75 g/mol
Exact Mass574.34
IUPAC Name4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethyl-6-fluoro-4a,8a-dihydronaphthalen-2-ol
SMILESCCC1=C(F)C=CC2C=C(O)C=C(N3CCc4c(nc(OCC56CCCN5CCC6)nc4N4CC5CCC(C4)N5)C3)C12
InChIInChI=1S/C33H43FN6O2/c1-2-25-27(34)8-5-21-15-24(41)16-29(30(21)25)38-14-9-26-28(19-38)36-32(42-20-33-10-3-12-40(33)13-4-11-33)37-31(26)39-17-22-6-7-23(18-39)35-22/h5,8,15-16,21-23,30,35,41H,2-4,6-7,9-14,17-20H2,1H3
InChIKeyZQHDQLUKYDOINL-UHFFFAOYSA-N
XLogP4.56
TPSA76.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.75
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethyl-6-fluoro-4a,8a-dihydronaphthalen-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)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethyl-6-fluoro-4a,8a-dihydronaphthalen-2-ol?
The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethyl-6-fluoro-4a,8a-dihydronaphthalen-2-ol (CID 170379768) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethyl-6-fluoro-4a,8a-dihydronaphthalen-2-ol.
What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethyl-6-fluoro-4a,8a-dihydronaphthalen-2-ol?
The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethyl-6-fluoro-4a,8a-dihydronaphthalen-2-ol is CCC1=C(F)C=CC2C=C(O)C=C(N3CCc4c(nc(OCC56CCCN5CCC6)nc4N4CC5CCC(C4)N5)C3)C12.
What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethyl-6-fluoro-4a,8a-dihydronaphthalen-2-ol?
The InChIKey is ZQHDQLUKYDOINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43FN6O2/c1-2-25-27(34)8-5-21-15-24(41)16-29(30(21)25)38-14-9-26-28(19-38)36-32(42-20-33-10-3-12-40(33)13-4-11-33)37-31(26)39-17-22-6-7-23(18-39)35-22/h5,8,15-16,21-23,30,35,41H,2-4,6-7,9-14,17-20H2,1H3.
What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethyl-6-fluoro-4a,8a-dihydronaphthalen-2-ol?
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethyl-6-fluoro-4a,8a-dihydronaphthalen-2-ol has a molecular weight of 574.75 g/mol, XLogP of 4.56, 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)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethyl-6-fluoro-4a,8a-dihydronaphthalen-2-ol is sourced from PubChem (CID 170379768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).