4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethylnaphthalen-2-ol

C36H42FN5O2 — CID 170564049

IUPAC4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethylnaphthalen-2-ol
SMILESCCc1cccc2cc(O)cc(-c3ccc4c(N5CC6CCC(C5)N6)nc(OC[C@]56CCC[C@H]5N(C)CCC6)nc4c3F)c12
InChIInChI=1S/C36H42FN5O2/c1-3-22-7-4-8-23-17-26(43)18-29(31(22)23)27-12-13-28-33(32(27)37)39-35(40-34(28)42-19-24-10-11-25(20-42)38-24)44-21-36-14-5-9-30(36)41(2)16-6-15-36/h4,7-8,12-13,17-18,24-25,30,38,43H,3,5-6,9-11,14-16,19-21H2,1-2H3/t24?,25?,30-,36-/m1/s1
InChIKeyJVHXDBMMZJLCRO-BYNFTBRNSA-N
MW595.76 g/mol
LogP6.44
Rot. Bonds6

About 4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethylnaphthalen-2-ol

4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethylnaphthalen-2-ol (PubChem CID 170564049) has the molecular formula C36H42FN5O2 and a molecular weight of 595.76 g/mol. Its IUPAC name is 4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethylnaphthalen-2-ol.

Molecular Properties

Compound Name4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethylnaphthalen-2-ol
PubChem CID170564049
Molecular FormulaC36H42FN5O2
Molecular Weight595.76 g/mol
Exact Mass595.33
IUPAC Name4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethylnaphthalen-2-ol
SMILESCCc1cccc2cc(O)cc(-c3ccc4c(N5CC6CCC(C5)N6)nc(OC[C@]56CCC[C@H]5N(C)CCC6)nc4c3F)c12
InChIInChI=1S/C36H42FN5O2/c1-3-22-7-4-8-23-17-26(43)18-29(31(22)23)27-12-13-28-33(32(27)37)39-35(40-34(28)42-19-24-10-11-25(20-42)38-24)44-21-36-14-5-9-30(36)41(2)16-6-15-36/h4,7-8,12-13,17-18,24-25,30,38,43H,3,5-6,9-11,14-16,19-21H2,1-2H3/t24?,25?,30-,36-/m1/s1
InChIKeyJVHXDBMMZJLCRO-BYNFTBRNSA-N
XLogP6.44
TPSA73.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.76
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethylnaphthalen-2-ol with MolForge

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Related Compounds

4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 165123850
1-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-4-yl]-3-methylpiperidin-3-ol
CID 174241374
1-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol
CID 174325869
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-(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
7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidine
CID 170956434
1-[2-[[(7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-4-yl]-3-(trifluoromethyl)piperidin-3-ol
CID 170956458
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethylnaphthalen-2-ol
CID 165123849
5-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 170956643
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(3,3-difluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol
CID 174184324
(8aS)-7-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-4-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 170956778
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 162766526

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethylnaphthalen-2-ol?
The IUPAC name of 4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethylnaphthalen-2-ol (CID 170564049) is 4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethylnaphthalen-2-ol.
What is the SMILES notation for 4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethylnaphthalen-2-ol?
The canonical SMILES for 4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethylnaphthalen-2-ol is CCc1cccc2cc(O)cc(-c3ccc4c(N5CC6CCC(C5)N6)nc(OC[C@]56CCC[C@H]5N(C)CCC6)nc4c3F)c12.
What is the InChIKey of 4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethylnaphthalen-2-ol?
The InChIKey is JVHXDBMMZJLCRO-BYNFTBRNSA-N. The full InChI is InChI=1S/C36H42FN5O2/c1-3-22-7-4-8-23-17-26(43)18-29(31(22)23)27-12-13-28-33(32(27)37)39-35(40-34(28)42-19-24-10-11-25(20-42)38-24)44-21-36-14-5-9-30(36)41(2)16-6-15-36/h4,7-8,12-13,17-18,24-25,30,38,43H,3,5-6,9-11,14-16,19-21H2,1-2H3/t24?,25?,30-,36-/m1/s1.
What are the key properties of 4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethylnaphthalen-2-ol?
4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethylnaphthalen-2-ol has a molecular weight of 595.76 g/mol, XLogP of 6.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethylnaphthalen-2-ol is sourced from PubChem (CID 170564049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).