4-[2-(2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol

C36H41FN6O2 — CID 167301538

IUPAC4-[2-(2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol
SMILESCCc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5C5CCCC5C6)nc4c3F)c12
InChIInChI=1S/C36H41FN6O2/c1-2-21-6-3-7-22-14-26(44)15-27(30(21)22)32-31(37)33-28(17-38-32)34(42-18-24-10-11-25(19-42)39-24)41-35(40-33)45-20-36-12-5-13-43(36)29-9-4-8-23(29)16-36/h3,6-7,14-15,17,23-25,29,39,44H,2,4-5,8-13,16,18-20H2,1H3
InChIKeyTVCVUZUFHAUIFJ-UHFFFAOYSA-N
MW608.76 g/mol
LogP5.98
Rot. Bonds6

About 4-[2-(2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol

4-[2-(2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol (PubChem CID 167301538) has the molecular formula C36H41FN6O2 and a molecular weight of 608.76 g/mol. Its IUPAC name is 4-[2-(2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol.

Molecular Properties

Compound Name4-[2-(2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol
PubChem CID167301538
Molecular FormulaC36H41FN6O2
Molecular Weight608.76 g/mol
Exact Mass608.33
IUPAC Name4-[2-(2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol
SMILESCCc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5C5CCCC5C6)nc4c3F)c12
InChIInChI=1S/C36H41FN6O2/c1-2-21-6-3-7-22-14-26(44)15-27(30(21)22)32-31(37)33-28(17-38-32)34(42-18-24-10-11-25(19-42)39-24)41-35(40-33)45-20-36-12-5-13-43(36)29-9-4-8-23(29)16-36/h3,6-7,14-15,17,23-25,29,39,44H,2,4-5,8-13,16,18-20H2,1H3
InChIKeyTVCVUZUFHAUIFJ-UHFFFAOYSA-N
XLogP5.98
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.76
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[2-(2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol with MolForge

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Related Compounds

4-[2-[[(3aS,7aS,8aS)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-methylnaphthalen-2-ol
CID 167301035
4-[2-(1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indol-3a-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-methylnaphthalen-2-ol
CID 167301124
4-[2-(2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-bromonaphthalen-2-ol
CID 167301435
4-[2-[[(3aS,7aS,8aS)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-bromonaphthalen-2-ol
CID 167301021
4-[2-[[(3aS,7aR,8aR)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol
CID 167300980
4-[2-[[(4aS,5aR,9aS)-2,4,4a,5,6,7,8,9a-octahydro-1H-pyrano[3,4-b]pyrrolizin-5a-yl]methoxy]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol
CID 171590979
4-[2-[[(2S,3aR,4aR,8aR)-2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indol-3a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-bromonaphthalen-2-ol
CID 167301339
4-[2-(2,3,3a,5,6,7,8,8a-octahydrofuro[2,3-b]pyrrolizin-7a-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol
CID 167301135
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(8S)-2,10,11-triazatetracyclo[6.6.0.02,6.010,14]tetradeca-11,13-dien-6-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol
CID 164922429
3-[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]-4-ethylphenol
CID 164521909
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]-5-ethynylnaphthalen-2-ol
CID 163322337
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(1R)-8-oxa-16-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-trien-12-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol
CID 164922794

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol?
The IUPAC name of 4-[2-(2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol (CID 167301538) is 4-[2-(2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol.
What is the SMILES notation for 4-[2-(2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol?
The canonical SMILES for 4-[2-(2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol is CCc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5C5CCCC5C6)nc4c3F)c12.
What is the InChIKey of 4-[2-(2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol?
The InChIKey is TVCVUZUFHAUIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41FN6O2/c1-2-21-6-3-7-22-14-26(44)15-27(30(21)22)32-31(37)33-28(17-38-32)34(42-18-24-10-11-25(19-42)39-24)41-35(40-33)45-20-36-12-5-13-43(36)29-9-4-8-23(29)16-36/h3,6-7,14-15,17,23-25,29,39,44H,2,4-5,8-13,16,18-20H2,1H3.
What are the key properties of 4-[2-(2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol?
4-[2-(2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol has a molecular weight of 608.76 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol is sourced from PubChem (CID 167301538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).