N'-[6-[[2-[7-(3-chloro-4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethylamino]-cyclopropylidenemethyl]-3-methylquinolin-8-yl]-1-cyclopropylidene-N'-methylethane-1,2-diamine

C36H37ClFN5O — CID 165395556

IUPACN'-[6-[[2-[7-(3-chloro-4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethylamino]-cyclopropylidenemethyl]-3-methylquinolin-8-yl]-1-cyclopropylidene-N'-methylethane-1,2-diamine
SMILESCc1cnc2c(N(C)CC(N)=C3CC3)cc(C(NCCc3cc4c(c(-c5ccc(F)c(Cl)c5)n3)OCC4C)=C3CC3)cc2c1
InChIInChI=1S/C36H37ClFN5O/c1-20-12-25-13-26(15-32(34(25)41-17-20)43(3)18-31(39)22-4-5-22)33(23-6-7-23)40-11-10-27-16-28-21(2)19-44-36(28)35(42-27)24-8-9-30(38)29(37)14-24/h8-9,12-17,21,40H,4-7,10-11,18-19,39H2,1-3H3
InChIKeyZDAZPQZOFUPHJA-UHFFFAOYSA-N
MW610.18 g/mol
LogP7.67
Rot. Bonds9

About N'-[6-[[2-[7-(3-chloro-4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethylamino]-cyclopropylidenemethyl]-3-methylquinolin-8-yl]-1-cyclopropylidene-N'-methylethane-1,2-diamine

N'-[6-[[2-[7-(3-chloro-4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethylamino]-cyclopropylidenemethyl]-3-methylquinolin-8-yl]-1-cyclopropylidene-N'-methylethane-1,2-diamine (PubChem CID 165395556) has the molecular formula C36H37ClFN5O and a molecular weight of 610.18 g/mol. Its IUPAC name is N'-[6-[[2-[7-(3-chloro-4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethylamino]-cyclopropylidenemethyl]-3-methylquinolin-8-yl]-1-cyclopropylidene-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[6-[[2-[7-(3-chloro-4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethylamino]-cyclopropylidenemethyl]-3-methylquinolin-8-yl]-1-cyclopropylidene-N'-methylethane-1,2-diamine
PubChem CID165395556
Molecular FormulaC36H37ClFN5O
Molecular Weight610.18 g/mol
Exact Mass609.27
IUPAC NameN'-[6-[[2-[7-(3-chloro-4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethylamino]-cyclopropylidenemethyl]-3-methylquinolin-8-yl]-1-cyclopropylidene-N'-methylethane-1,2-diamine
SMILESCc1cnc2c(N(C)CC(N)=C3CC3)cc(C(NCCc3cc4c(c(-c5ccc(F)c(Cl)c5)n3)OCC4C)=C3CC3)cc2c1
InChIInChI=1S/C36H37ClFN5O/c1-20-12-25-13-26(15-32(34(25)41-17-20)43(3)18-31(39)22-4-5-22)33(23-6-7-23)40-11-10-27-16-28-21(2)19-44-36(28)35(42-27)24-8-9-30(38)29(37)14-24/h8-9,12-17,21,40H,4-7,10-11,18-19,39H2,1-3H3
InChIKeyZDAZPQZOFUPHJA-UHFFFAOYSA-N
XLogP7.67
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.18
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N'-[6-[[2-[7-(3-chloro-4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethylamino]-cyclopropylidenemethyl]-3-methylquinolin-8-yl]-1-cyclopropylidene-N'-methylethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[6-[[2-[7-(3-chloro-4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethylamino]-cyclopropylidenemethyl]-3-methylquinolin-8-yl]-1-cyclopropylidene-N'-methylethane-1,2-diamine?
The IUPAC name of N'-[6-[[2-[7-(3-chloro-4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethylamino]-cyclopropylidenemethyl]-3-methylquinolin-8-yl]-1-cyclopropylidene-N'-methylethane-1,2-diamine (CID 165395556) is N'-[6-[[2-[7-(3-chloro-4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethylamino]-cyclopropylidenemethyl]-3-methylquinolin-8-yl]-1-cyclopropylidene-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-[6-[[2-[7-(3-chloro-4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethylamino]-cyclopropylidenemethyl]-3-methylquinolin-8-yl]-1-cyclopropylidene-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-[6-[[2-[7-(3-chloro-4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethylamino]-cyclopropylidenemethyl]-3-methylquinolin-8-yl]-1-cyclopropylidene-N'-methylethane-1,2-diamine is Cc1cnc2c(N(C)CC(N)=C3CC3)cc(C(NCCc3cc4c(c(-c5ccc(F)c(Cl)c5)n3)OCC4C)=C3CC3)cc2c1.
What is the InChIKey of N'-[6-[[2-[7-(3-chloro-4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethylamino]-cyclopropylidenemethyl]-3-methylquinolin-8-yl]-1-cyclopropylidene-N'-methylethane-1,2-diamine?
The InChIKey is ZDAZPQZOFUPHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClFN5O/c1-20-12-25-13-26(15-32(34(25)41-17-20)43(3)18-31(39)22-4-5-22)33(23-6-7-23)40-11-10-27-16-28-21(2)19-44-36(28)35(42-27)24-8-9-30(38)29(37)14-24/h8-9,12-17,21,40H,4-7,10-11,18-19,39H2,1-3H3.
What are the key properties of N'-[6-[[2-[7-(3-chloro-4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethylamino]-cyclopropylidenemethyl]-3-methylquinolin-8-yl]-1-cyclopropylidene-N'-methylethane-1,2-diamine?
N'-[6-[[2-[7-(3-chloro-4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethylamino]-cyclopropylidenemethyl]-3-methylquinolin-8-yl]-1-cyclopropylidene-N'-methylethane-1,2-diamine has a molecular weight of 610.18 g/mol, XLogP of 7.67, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-[[2-[7-(3-chloro-4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethylamino]-cyclopropylidenemethyl]-3-methylquinolin-8-yl]-1-cyclopropylidene-N'-methylethane-1,2-diamine is sourced from PubChem (CID 165395556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).