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

C34H36BrFN6O2 — CID 167301435

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-bromonaphthalen-2-ol
SMILESOc1cc(-c2ncc3c(N4CC5CCC(C4)N5)nc(OCC45CCCN4C4CCCC4C5)nc3c2F)c2c(Br)cccc2c1
InChIInChI=1S/C34H36BrFN6O2/c35-26-6-1-4-19-12-23(43)13-24(28(19)26)30-29(36)31-25(15-37-30)32(41-16-21-8-9-22(17-41)38-21)40-33(39-31)44-18-34-10-3-11-42(34)27-7-2-5-20(27)14-34/h1,4,6,12-13,15,20-22,27,38,43H,2-3,5,7-11,14,16-18H2
InChIKeyAKGDLGCVINMUEW-UHFFFAOYSA-N
MW659.60 g/mol
LogP6.18
Rot. Bonds5

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-bromonaphthalen-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-bromonaphthalen-2-ol (PubChem CID 167301435) has the molecular formula C34H36BrFN6O2 and a molecular weight of 659.60 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-bromonaphthalen-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-bromonaphthalen-2-ol
PubChem CID167301435
Molecular FormulaC34H36BrFN6O2
Molecular Weight659.60 g/mol
Exact Mass658.21
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-bromonaphthalen-2-ol
SMILESOc1cc(-c2ncc3c(N4CC5CCC(C4)N5)nc(OCC45CCCN4C4CCCC4C5)nc3c2F)c2c(Br)cccc2c1
InChIInChI=1S/C34H36BrFN6O2/c35-26-6-1-4-19-12-23(43)13-24(28(19)26)30-29(36)31-25(15-37-30)32(41-16-21-8-9-22(17-41)38-21)40-33(39-31)44-18-34-10-3-11-42(34)27-7-2-5-20(27)14-34/h1,4,6,12-13,15,20-22,27,38,43H,2-3,5,7-11,14,16-18H2
InChIKeyAKGDLGCVINMUEW-UHFFFAOYSA-N
XLogP6.18
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.60
LogP ≤ 56.18
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-bromonaphthalen-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-bromonaphthalen-2-ol
CID 167301021
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-ethylnaphthalen-2-ol
CID 167301538
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-[[(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-(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-[2-[[(2S,3aS,4aR,8aS)-2-fluoro-5-methylidene-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrrolo[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 167301385
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
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
4-[2-[[(3aR,7aS,8aS)-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-iodonaphthalen-2-ol
CID 167300988

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-bromonaphthalen-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-bromonaphthalen-2-ol (CID 167301435) 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-bromonaphthalen-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-bromonaphthalen-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-bromonaphthalen-2-ol is Oc1cc(-c2ncc3c(N4CC5CCC(C4)N5)nc(OCC45CCCN4C4CCCC4C5)nc3c2F)c2c(Br)cccc2c1.
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-bromonaphthalen-2-ol?
The InChIKey is AKGDLGCVINMUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36BrFN6O2/c35-26-6-1-4-19-12-23(43)13-24(28(19)26)30-29(36)31-25(15-37-30)32(41-16-21-8-9-22(17-41)38-21)40-33(39-31)44-18-34-10-3-11-42(34)27-7-2-5-20(27)14-34/h1,4,6,12-13,15,20-22,27,38,43H,2-3,5,7-11,14,16-18H2.
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-bromonaphthalen-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-bromonaphthalen-2-ol has a molecular weight of 659.60 g/mol, XLogP of 6.18, 5 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-bromonaphthalen-2-ol is sourced from PubChem (CID 167301435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).