5-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-2-ethyl-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-4-yl]-N-methylpyridine-2-carboxamide

C37H32FN7O2 — CID 166478473

IUPAC5-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-2-ethyl-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-4-yl]-N-methylpyridine-2-carboxamide
SMILESCCc1nc2c(-c3ccc(C(=O)NC)nc3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(CCC#N)cc3c2n1C1C2CNC1C2
InChIInChI=1S/C37H32FN7O2/c1-3-29-43-34-32(21-10-11-27(41-17-21)37(47)40-2)44-33-26(36(34)45(29)35-22-15-28(35)42-18-22)14-20(8-6-12-39)30(31(33)38)25-16-23(46)13-19-7-4-5-9-24(19)25/h4-5,7,9-11,13-14,16-17,22,28,35,42,46H,3,6,8,15,18H2,1-2H3,(H,40,47)
InChIKeyWWGYRMQVGKDMEX-UHFFFAOYSA-N
MW625.71 g/mol
LogP6.22
Rot. Bonds7

About 5-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-2-ethyl-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-4-yl]-N-methylpyridine-2-carboxamide

5-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-2-ethyl-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-4-yl]-N-methylpyridine-2-carboxamide (PubChem CID 166478473) has the molecular formula C37H32FN7O2 and a molecular weight of 625.71 g/mol. Its IUPAC name is 5-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-2-ethyl-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-4-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-2-ethyl-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-4-yl]-N-methylpyridine-2-carboxamide
PubChem CID166478473
Molecular FormulaC37H32FN7O2
Molecular Weight625.71 g/mol
Exact Mass625.26
IUPAC Name5-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-2-ethyl-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-4-yl]-N-methylpyridine-2-carboxamide
SMILESCCc1nc2c(-c3ccc(C(=O)NC)nc3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(CCC#N)cc3c2n1C1C2CNC1C2
InChIInChI=1S/C37H32FN7O2/c1-3-29-43-34-32(21-10-11-27(41-17-21)37(47)40-2)44-33-26(36(34)45(29)35-22-15-28(35)42-18-22)14-20(8-6-12-39)30(31(33)38)25-16-23(46)13-19-7-4-5-9-24(19)25/h4-5,7,9-11,13-14,16-17,22,28,35,42,46H,3,6,8,15,18H2,1-2H3,(H,40,47)
InChIKeyWWGYRMQVGKDMEX-UHFFFAOYSA-N
XLogP6.22
TPSA128.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.71
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-2-ethyl-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-4-yl]-N-methylpyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-2-ethyl-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-4-yl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-2-ethyl-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-4-yl]-N-methylpyridine-2-carboxamide (CID 166478473) is 5-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-2-ethyl-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-4-yl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-2-ethyl-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-4-yl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-2-ethyl-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-4-yl]-N-methylpyridine-2-carboxamide is CCc1nc2c(-c3ccc(C(=O)NC)nc3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(CCC#N)cc3c2n1C1C2CNC1C2.
What is the InChIKey of 5-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-2-ethyl-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-4-yl]-N-methylpyridine-2-carboxamide?
The InChIKey is WWGYRMQVGKDMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32FN7O2/c1-3-29-43-34-32(21-10-11-27(41-17-21)37(47)40-2)44-33-26(36(34)45(29)35-22-15-28(35)42-18-22)14-20(8-6-12-39)30(31(33)38)25-16-23(46)13-19-7-4-5-9-24(19)25/h4-5,7,9-11,13-14,16-17,22,28,35,42,46H,3,6,8,15,18H2,1-2H3,(H,40,47).
What are the key properties of 5-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-2-ethyl-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-4-yl]-N-methylpyridine-2-carboxamide?
5-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-2-ethyl-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-4-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 625.71 g/mol, XLogP of 6.22, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-2-ethyl-6-fluoro-7-(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-4-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 166478473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).