butyl 5-[8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-2-[3-(dimethylamino)-3-oxopropyl]-7-(7-fluoronaphthalen-1-yl)-6-hydroxyimidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate

C43H49FN8O4 — CID 175843238

IUPACbutyl 5-[8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-2-[3-(dimethylamino)-3-oxopropyl]-7-(7-fluoronaphthalen-1-yl)-6-hydroxyimidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCCCCOC(=O)N1CC2CC1C2n1c(CCC(=O)N(C)C)nc2c(N3CC(N(C)C)C3)nc3c(O)c(-c4cccc5ccc(F)cc45)c(CCC#N)cc3c21
InChIInChI=1S/C43H49FN8O4/c1-6-7-18-56-43(55)51-22-27-20-33(51)39(27)52-34(15-16-35(53)49(4)5)46-38-40(52)32-19-26(11-9-17-45)36(30-12-8-10-25-13-14-28(44)21-31(25)30)41(54)37(32)47-42(38)50-23-29(24-50)48(2)3/h8,10,12-14,19,21,27,29,33,39,54H,6-7,9,11,15-16,18,20,22-24H2,1-5H3
InChIKeyPQGRLCPMWPOOOD-UHFFFAOYSA-N
MW760.92 g/mol
LogP6.66
Rot. Bonds12

About butyl 5-[8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-2-[3-(dimethylamino)-3-oxopropyl]-7-(7-fluoronaphthalen-1-yl)-6-hydroxyimidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate

butyl 5-[8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-2-[3-(dimethylamino)-3-oxopropyl]-7-(7-fluoronaphthalen-1-yl)-6-hydroxyimidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 175843238) has the molecular formula C43H49FN8O4 and a molecular weight of 760.92 g/mol. Its IUPAC name is butyl 5-[8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-2-[3-(dimethylamino)-3-oxopropyl]-7-(7-fluoronaphthalen-1-yl)-6-hydroxyimidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Namebutyl 5-[8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-2-[3-(dimethylamino)-3-oxopropyl]-7-(7-fluoronaphthalen-1-yl)-6-hydroxyimidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
PubChem CID175843238
Molecular FormulaC43H49FN8O4
Molecular Weight760.92 g/mol
Exact Mass760.39
IUPAC Namebutyl 5-[8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-2-[3-(dimethylamino)-3-oxopropyl]-7-(7-fluoronaphthalen-1-yl)-6-hydroxyimidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCCCCOC(=O)N1CC2CC1C2n1c(CCC(=O)N(C)C)nc2c(N3CC(N(C)C)C3)nc3c(O)c(-c4cccc5ccc(F)cc45)c(CCC#N)cc3c21
InChIInChI=1S/C43H49FN8O4/c1-6-7-18-56-43(55)51-22-27-20-33(51)39(27)52-34(15-16-35(53)49(4)5)46-38-40(52)32-19-26(11-9-17-45)36(30-12-8-10-25-13-14-28(44)21-31(25)30)41(54)37(32)47-42(38)50-23-29(24-50)48(2)3/h8,10,12-14,19,21,27,29,33,39,54H,6-7,9,11,15-16,18,20,22-24H2,1-5H3
InChIKeyPQGRLCPMWPOOOD-UHFFFAOYSA-N
XLogP6.66
TPSA131.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.92
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 5-[8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-2-[3-(dimethylamino)-3-oxopropyl]-7-(7-fluoronaphthalen-1-yl)-6-hydroxyimidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl 5-[8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-2-[3-(dimethylamino)-3-oxopropyl]-7-(7-fluoronaphthalen-1-yl)-6-hydroxyimidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The IUPAC name of butyl 5-[8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-2-[3-(dimethylamino)-3-oxopropyl]-7-(7-fluoronaphthalen-1-yl)-6-hydroxyimidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 175843238) is butyl 5-[8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-2-[3-(dimethylamino)-3-oxopropyl]-7-(7-fluoronaphthalen-1-yl)-6-hydroxyimidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate.
What is the SMILES notation for butyl 5-[8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-2-[3-(dimethylamino)-3-oxopropyl]-7-(7-fluoronaphthalen-1-yl)-6-hydroxyimidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The canonical SMILES for butyl 5-[8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-2-[3-(dimethylamino)-3-oxopropyl]-7-(7-fluoronaphthalen-1-yl)-6-hydroxyimidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate is CCCCOC(=O)N1CC2CC1C2n1c(CCC(=O)N(C)C)nc2c(N3CC(N(C)C)C3)nc3c(O)c(-c4cccc5ccc(F)cc45)c(CCC#N)cc3c21.
What is the InChIKey of butyl 5-[8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-2-[3-(dimethylamino)-3-oxopropyl]-7-(7-fluoronaphthalen-1-yl)-6-hydroxyimidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is PQGRLCPMWPOOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49FN8O4/c1-6-7-18-56-43(55)51-22-27-20-33(51)39(27)52-34(15-16-35(53)49(4)5)46-38-40(52)32-19-26(11-9-17-45)36(30-12-8-10-25-13-14-28(44)21-31(25)30)41(54)37(32)47-42(38)50-23-29(24-50)48(2)3/h8,10,12-14,19,21,27,29,33,39,54H,6-7,9,11,15-16,18,20,22-24H2,1-5H3.
What are the key properties of butyl 5-[8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-2-[3-(dimethylamino)-3-oxopropyl]-7-(7-fluoronaphthalen-1-yl)-6-hydroxyimidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
butyl 5-[8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-2-[3-(dimethylamino)-3-oxopropyl]-7-(7-fluoronaphthalen-1-yl)-6-hydroxyimidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 760.92 g/mol, XLogP of 6.66, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-[8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-2-[3-(dimethylamino)-3-oxopropyl]-7-(7-fluoronaphthalen-1-yl)-6-hydroxyimidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 175843238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).