4-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-2-[2-(methylamino)ethyl]-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol

C36H38FN9O — CID 159244171

IUPAC4-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-2-[2-(methylamino)ethyl]-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol
SMILESCNCCc1nc2c(N3CC(N(C)C)C3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(-c4cn[nH]c4)cc3c2n1C1C2CNC1C2
InChIInChI=1S/C36H38FN9O/c1-38-9-8-29-42-33-35(46(29)34-20-11-28(34)39-14-20)27-13-25(21-15-40-41-16-21)30(26-12-23(47)10-19-6-4-5-7-24(19)26)31(37)32(27)43-36(33)45-17-22(18-45)44(2)3/h4-7,10,12-13,15-16,20,22,28,34,38-39,47H,8-9,11,14,17-18H2,1-3H3,(H,40,41)
InChIKeyKULVKRFDRTVYDD-UHFFFAOYSA-N
MW631.76 g/mol
LogP4.68
Rot. Bonds8

About 4-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-2-[2-(methylamino)ethyl]-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol

4-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-2-[2-(methylamino)ethyl]-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol (PubChem CID 159244171) has the molecular formula C36H38FN9O and a molecular weight of 631.76 g/mol. Its IUPAC name is 4-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-2-[2-(methylamino)ethyl]-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name4-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-2-[2-(methylamino)ethyl]-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol
PubChem CID159244171
Molecular FormulaC36H38FN9O
Molecular Weight631.76 g/mol
Exact Mass631.32
IUPAC Name4-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-2-[2-(methylamino)ethyl]-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol
SMILESCNCCc1nc2c(N3CC(N(C)C)C3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(-c4cn[nH]c4)cc3c2n1C1C2CNC1C2
InChIInChI=1S/C36H38FN9O/c1-38-9-8-29-42-33-35(46(29)34-20-11-28(34)39-14-20)27-13-25(21-15-40-41-16-21)30(26-12-23(47)10-19-6-4-5-7-24(19)26)31(37)32(27)43-36(33)45-17-22(18-45)44(2)3/h4-7,10,12-13,15-16,20,22,28,34,38-39,47H,8-9,11,14,17-18H2,1-3H3,(H,40,41)
InChIKeyKULVKRFDRTVYDD-UHFFFAOYSA-N
XLogP4.68
TPSA110.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.76
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-2-[2-(methylamino)ethyl]-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-2-[2-(methylamino)ethyl]-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol?
The IUPAC name of 4-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-2-[2-(methylamino)ethyl]-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol (CID 159244171) is 4-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-2-[2-(methylamino)ethyl]-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol.
What is the SMILES notation for 4-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-2-[2-(methylamino)ethyl]-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol?
The canonical SMILES for 4-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-2-[2-(methylamino)ethyl]-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol is CNCCc1nc2c(N3CC(N(C)C)C3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(-c4cn[nH]c4)cc3c2n1C1C2CNC1C2.
What is the InChIKey of 4-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-2-[2-(methylamino)ethyl]-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol?
The InChIKey is KULVKRFDRTVYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN9O/c1-38-9-8-29-42-33-35(46(29)34-20-11-28(34)39-14-20)27-13-25(21-15-40-41-16-21)30(26-12-23(47)10-19-6-4-5-7-24(19)26)31(37)32(27)43-36(33)45-17-22(18-45)44(2)3/h4-7,10,12-13,15-16,20,22,28,34,38-39,47H,8-9,11,14,17-18H2,1-3H3,(H,40,41).
What are the key properties of 4-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-2-[2-(methylamino)ethyl]-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol?
4-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-2-[2-(methylamino)ethyl]-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol has a molecular weight of 631.76 g/mol, XLogP of 4.68, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-2-[2-(methylamino)ethyl]-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 159244171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).