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

C33H31FN8O — CID 159172318

IUPAC4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol
SMILESCN(C)C1CN(c2nc3c(F)c(-c4cc(O)cc5ccccc45)c(-c4cn[nH]c4)cc3c3c2ncn3[C@H]2[C@H]3CN[C@@H]2C3)C1
InChIInChI=1S/C33H31FN8O/c1-40(2)20-14-41(15-20)33-30-32(42(16-36-30)31-18-8-26(31)35-11-18)25-10-23(19-12-37-38-13-19)27(28(34)29(25)39-33)24-9-21(43)7-17-5-3-4-6-22(17)24/h3-7,9-10,12-13,16,18,20,26,31,35,43H,8,11,14-15H2,1-2H3,(H,37,38)/t18-,26-,31+/m1/s1
InChIKeyKLVPVPFDEKMEQE-QQHXDGSVSA-N
MW574.66 g/mol
LogP4.92
Rot. Bonds5

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

4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol (PubChem CID 159172318) has the molecular formula C33H31FN8O and a molecular weight of 574.66 g/mol. Its IUPAC name is 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol
PubChem CID159172318
Molecular FormulaC33H31FN8O
Molecular Weight574.66 g/mol
Exact Mass574.26
IUPAC Name4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol
SMILESCN(C)C1CN(c2nc3c(F)c(-c4cc(O)cc5ccccc45)c(-c4cn[nH]c4)cc3c3c2ncn3[C@H]2[C@H]3CN[C@@H]2C3)C1
InChIInChI=1S/C33H31FN8O/c1-40(2)20-14-41(15-20)33-30-32(42(16-36-30)31-18-8-26(31)35-11-18)25-10-23(19-12-37-38-13-19)27(28(34)29(25)39-33)24-9-21(43)7-17-5-3-4-6-22(17)24/h3-7,9-10,12-13,16,18,20,26,31,35,43H,8,11,14-15H2,1-2H3,(H,37,38)/t18-,26-,31+/m1/s1
InChIKeyKLVPVPFDEKMEQE-QQHXDGSVSA-N
XLogP4.92
TPSA98.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.66
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

5-ethyl-2-fluoro-4-[3-[5-(quinolin-6-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phenol
CID 91669301
4-[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 159938398
3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-7-(7-chloro-3-hydroxynaphthalen-1-yl)-6-fluoro-2-methyl-4-(1,2,4-triazol-1-yl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
CID 168226297
US10022376, Example 113
CID 136215106
US20240092758, Example 145
CID 166552347
US20240092758, Example 137
CID 166552421
US20240092758, Example 11
CID 166552446
US20240092758, Example 146
CID 167277865
2-Fluoro-4-[3-(5-quinolin-6-ylmethyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-6-yl]-5-(2,2,2-trifluoro-ethyl)-phenol
CID 136263928
2-Fluoro-4-[3-(5-quinolin-3-ylmethyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-6-yl]-5-(2,2,2-trifluoro-ethyl)-phenol
CID 136263929
5-Ethyl-2-fluoro-4-[3-(5-quinolin-6-ylmethyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-6-yl]-phenol
CID 136263969
5-Ethyl-2-fluoro-4-[3-(5-quinolin-3-ylmethyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-6-yl]-phenol
CID 136263978

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol?
The IUPAC name of 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol (CID 159172318) is 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol.
What is the SMILES notation for 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol?
The canonical SMILES for 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol is CN(C)C1CN(c2nc3c(F)c(-c4cc(O)cc5ccccc45)c(-c4cn[nH]c4)cc3c3c2ncn3[C@H]2[C@H]3CN[C@@H]2C3)C1.
What is the InChIKey of 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol?
The InChIKey is KLVPVPFDEKMEQE-QQHXDGSVSA-N. The full InChI is InChI=1S/C33H31FN8O/c1-40(2)20-14-41(15-20)33-30-32(42(16-36-30)31-18-8-26(31)35-11-18)25-10-23(19-12-37-38-13-19)27(28(34)29(25)39-33)24-9-21(43)7-17-5-3-4-6-22(17)24/h3-7,9-10,12-13,16,18,20,26,31,35,43H,8,11,14-15H2,1-2H3,(H,37,38)/t18-,26-,31+/m1/s1.
What are the key properties of 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol?
4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol has a molecular weight of 574.66 g/mol, XLogP of 4.92, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 159172318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).