4-[2-(2-aminoethyl)-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol

C32H33ClFN7O — CID 157468461

IUPAC4-[2-(2-aminoethyl)-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol
SMILESCN(C)C1CN(c2nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc3c3c2nc(CCN)n3[C@H]2[C@H]3CN[C@@H]2C3)C1
InChIInChI=1S/C32H33ClFN7O/c1-39(2)18-14-40(15-18)32-29-31(41(25(37-29)7-8-35)30-17-10-24(30)36-13-17)22-12-23(33)26(27(34)28(22)38-32)21-11-19(42)9-16-5-3-4-6-20(16)21/h3-6,9,11-12,17-18,24,30,36,42H,7-8,10,13-15,35H2,1-2H3/t17-,24-,30+/m1/s1
InChIKeyBUTAYQOSZXOMHS-VSWVMGKQSA-N
MW586.12 g/mol
LogP4.69
Rot. Bonds6

About 4-[2-(2-aminoethyl)-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol

4-[2-(2-aminoethyl)-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol (PubChem CID 157468461) has the molecular formula C32H33ClFN7O and a molecular weight of 586.12 g/mol. Its IUPAC name is 4-[2-(2-aminoethyl)-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name4-[2-(2-aminoethyl)-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol
PubChem CID157468461
Molecular FormulaC32H33ClFN7O
Molecular Weight586.12 g/mol
Exact Mass585.24
IUPAC Name4-[2-(2-aminoethyl)-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol
SMILESCN(C)C1CN(c2nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc3c3c2nc(CCN)n3[C@H]2[C@H]3CN[C@@H]2C3)C1
InChIInChI=1S/C32H33ClFN7O/c1-39(2)18-14-40(15-18)32-29-31(41(25(37-29)7-8-35)30-17-10-24(30)36-13-17)22-12-23(33)26(27(34)28(22)38-32)21-11-19(42)9-16-5-3-4-6-20(16)21/h3-6,9,11-12,17-18,24,30,36,42H,7-8,10,13-15,35H2,1-2H3/t17-,24-,30+/m1/s1
InChIKeyBUTAYQOSZXOMHS-VSWVMGKQSA-N
XLogP4.69
TPSA95.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.12
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[2-(2-aminoethyl)-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[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-[2-(2-aminoethyl)-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol?
The IUPAC name of 4-[2-(2-aminoethyl)-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol (CID 157468461) is 4-[2-(2-aminoethyl)-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol.
What is the SMILES notation for 4-[2-(2-aminoethyl)-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol?
The canonical SMILES for 4-[2-(2-aminoethyl)-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol is CN(C)C1CN(c2nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc3c3c2nc(CCN)n3[C@H]2[C@H]3CN[C@@H]2C3)C1.
What is the InChIKey of 4-[2-(2-aminoethyl)-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol?
The InChIKey is BUTAYQOSZXOMHS-VSWVMGKQSA-N. The full InChI is InChI=1S/C32H33ClFN7O/c1-39(2)18-14-40(15-18)32-29-31(41(25(37-29)7-8-35)30-17-10-24(30)36-13-17)22-12-23(33)26(27(34)28(22)38-32)21-11-19(42)9-16-5-3-4-6-20(16)21/h3-6,9,11-12,17-18,24,30,36,42H,7-8,10,13-15,35H2,1-2H3/t17-,24-,30+/m1/s1.
What are the key properties of 4-[2-(2-aminoethyl)-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol?
4-[2-(2-aminoethyl)-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol has a molecular weight of 586.12 g/mol, XLogP of 4.69, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-aminoethyl)-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoroimidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 157468461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).