methyl 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-3-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-methoxypyrrolo[3,2-c]quinolin-2-yl]propanoate

C39H41FN6O4 — CID 156892104

IUPACmethyl 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-3-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-methoxypyrrolo[3,2-c]quinolin-2-yl]propanoate
SMILESCOC(=O)CCc1c(N2CC(N(C)C)C2)c2c(OC)nc3c(F)c(-c4cc(O)cc5ccccc45)c(CCC#N)cc3c2n1[C@H]1[C@H]2CN[C@@H]1C2
InChIInChI=1S/C39H41FN6O4/c1-44(2)24-19-45(20-24)38-30(11-12-31(48)49-3)46(36-23-16-29(36)42-18-23)37-28-15-22(9-7-13-41)32(34(40)35(28)43-39(50-4)33(37)38)27-17-25(47)14-21-8-5-6-10-26(21)27/h5-6,8,10,14-15,17,23-24,29,36,42,47H,7,9,11-12,16,18-20H2,1-4H3/t23-,29-,36+/m1/s1
InChIKeyJHPLZNWGKNUQPV-FWAIKWLASA-N
MW676.79 g/mol
LogP5.71
Rot. Bonds10

About methyl 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-3-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-methoxypyrrolo[3,2-c]quinolin-2-yl]propanoate

methyl 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-3-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-methoxypyrrolo[3,2-c]quinolin-2-yl]propanoate (PubChem CID 156892104) has the molecular formula C39H41FN6O4 and a molecular weight of 676.79 g/mol. Its IUPAC name is methyl 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-3-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-methoxypyrrolo[3,2-c]quinolin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-3-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-methoxypyrrolo[3,2-c]quinolin-2-yl]propanoate
PubChem CID156892104
Molecular FormulaC39H41FN6O4
Molecular Weight676.79 g/mol
Exact Mass676.32
IUPAC Namemethyl 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-3-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-methoxypyrrolo[3,2-c]quinolin-2-yl]propanoate
SMILESCOC(=O)CCc1c(N2CC(N(C)C)C2)c2c(OC)nc3c(F)c(-c4cc(O)cc5ccccc45)c(CCC#N)cc3c2n1[C@H]1[C@H]2CN[C@@H]1C2
InChIInChI=1S/C39H41FN6O4/c1-44(2)24-19-45(20-24)38-30(11-12-31(48)49-3)46(36-23-16-29(36)42-18-23)37-28-15-22(9-7-13-41)32(34(40)35(28)43-39(50-4)33(37)38)27-17-25(47)14-21-8-5-6-10-26(21)27/h5-6,8,10,14-15,17,23-24,29,36,42,47H,7,9,11-12,16,18-20H2,1-4H3/t23-,29-,36+/m1/s1
InChIKeyJHPLZNWGKNUQPV-FWAIKWLASA-N
XLogP5.71
TPSA115.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.79
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-3-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-methoxypyrrolo[3,2-c]quinolin-2-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-3-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-methoxypyrrolo[3,2-c]quinolin-2-yl]propanoate?
The IUPAC name of methyl 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-3-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-methoxypyrrolo[3,2-c]quinolin-2-yl]propanoate (CID 156892104) is methyl 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-3-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-methoxypyrrolo[3,2-c]quinolin-2-yl]propanoate.
What is the SMILES notation for methyl 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-3-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-methoxypyrrolo[3,2-c]quinolin-2-yl]propanoate?
The canonical SMILES for methyl 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-3-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-methoxypyrrolo[3,2-c]quinolin-2-yl]propanoate is COC(=O)CCc1c(N2CC(N(C)C)C2)c2c(OC)nc3c(F)c(-c4cc(O)cc5ccccc45)c(CCC#N)cc3c2n1[C@H]1[C@H]2CN[C@@H]1C2.
What is the InChIKey of methyl 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-3-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-methoxypyrrolo[3,2-c]quinolin-2-yl]propanoate?
The InChIKey is JHPLZNWGKNUQPV-FWAIKWLASA-N. The full InChI is InChI=1S/C39H41FN6O4/c1-44(2)24-19-45(20-24)38-30(11-12-31(48)49-3)46(36-23-16-29(36)42-18-23)37-28-15-22(9-7-13-41)32(34(40)35(28)43-39(50-4)33(37)38)27-17-25(47)14-21-8-5-6-10-26(21)27/h5-6,8,10,14-15,17,23-24,29,36,42,47H,7,9,11-12,16,18-20H2,1-4H3/t23-,29-,36+/m1/s1.
What are the key properties of methyl 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-3-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-methoxypyrrolo[3,2-c]quinolin-2-yl]propanoate?
methyl 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-3-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-methoxypyrrolo[3,2-c]quinolin-2-yl]propanoate has a molecular weight of 676.79 g/mol, XLogP of 5.71, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-3-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-methoxypyrrolo[3,2-c]quinolin-2-yl]propanoate is sourced from PubChem (CID 156892104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).