5-bromo-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indol-3a-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol

C35H42BrFN6O2 — CID 167301401

IUPAC5-bromo-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indol-3a-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESOc1cc(N2CCc3c(nc(OCC45CC(F)CN4C4CCCCC4C5)nc3N3CC4CCC(C3)N4)C2)c2c(Br)cccc2c1
InChIInChI=1S/C35H42BrFN6O2/c36-28-6-3-5-21-12-26(44)13-31(32(21)28)41-11-10-27-29(19-41)39-34(40-33(27)42-17-24-8-9-25(18-42)38-24)45-20-35-14-22-4-1-2-7-30(22)43(35)16-23(37)15-35/h3,5-6,12-13,22-25,30,38,44H,1-2,4,7-11,14-20H2
InChIKeyFNESNCSCDJFYFZ-UHFFFAOYSA-N
MW677.66 g/mol
LogP5.73
Rot. Bonds5

About 5-bromo-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indol-3a-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol

5-bromo-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indol-3a-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 167301401) has the molecular formula C35H42BrFN6O2 and a molecular weight of 677.66 g/mol. Its IUPAC name is 5-bromo-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indol-3a-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name5-bromo-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indol-3a-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol
PubChem CID167301401
Molecular FormulaC35H42BrFN6O2
Molecular Weight677.66 g/mol
Exact Mass676.25
IUPAC Name5-bromo-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indol-3a-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESOc1cc(N2CCc3c(nc(OCC45CC(F)CN4C4CCCCC4C5)nc3N3CC4CCC(C3)N4)C2)c2c(Br)cccc2c1
InChIInChI=1S/C35H42BrFN6O2/c36-28-6-3-5-21-12-26(44)13-31(32(21)28)41-11-10-27-29(19-41)39-34(40-33(27)42-17-24-8-9-25(18-42)38-24)45-20-35-14-22-4-1-2-7-30(22)43(35)16-23(37)15-35/h3,5-6,12-13,22-25,30,38,44H,1-2,4,7-11,14-20H2
InChIKeyFNESNCSCDJFYFZ-UHFFFAOYSA-N
XLogP5.73
TPSA76.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.66
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-bromo-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indol-3a-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol with MolForge

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Related Compounds

4-[2-[[(3aS,6S,7aS,8aS)-6-fluoro-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)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-bromonaphthalen-2-ol
CID 167301551
4-[2-[[(2R,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)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-iodonaphthalen-2-ol
CID 167301291
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-ol
CID 165407171
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-[[(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)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol
CID 167301053
5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-fluoronaphthalen-2-ol
CID 165391254
7-(8-bromonaphthalen-1-yl)-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]pyrimidine
CID 165124293
4-[2-[[(3aS,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)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-ol
CID 167301067
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 163223211
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-(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-[[(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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indol-3a-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol?
The IUPAC name of 5-bromo-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indol-3a-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol (CID 167301401) is 5-bromo-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indol-3a-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol.
What is the SMILES notation for 5-bromo-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indol-3a-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol?
The canonical SMILES for 5-bromo-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indol-3a-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol is Oc1cc(N2CCc3c(nc(OCC45CC(F)CN4C4CCCCC4C5)nc3N3CC4CCC(C3)N4)C2)c2c(Br)cccc2c1.
What is the InChIKey of 5-bromo-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indol-3a-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol?
The InChIKey is FNESNCSCDJFYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42BrFN6O2/c36-28-6-3-5-21-12-26(44)13-31(32(21)28)41-11-10-27-29(19-41)39-34(40-33(27)42-17-24-8-9-25(18-42)38-24)45-20-35-14-22-4-1-2-7-30(22)43(35)16-23(37)15-35/h3,5-6,12-13,22-25,30,38,44H,1-2,4,7-11,14-20H2.
What are the key properties of 5-bromo-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indol-3a-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol?
5-bromo-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indol-3a-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 677.66 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indol-3a-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 167301401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).