N-(4-chlorophenyl)-6-ethyl-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-amine

C29H24ClN3O — CID 134390890

IUPACN-(4-chlorophenyl)-6-ethyl-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-amine
SMILESCCc1c(C)cc2nc(Nc3ccc(Cl)cc3)ccc2c1-c1ccc2c3c(ccnc13)CCO2
InChIInChI=1S/C29H24ClN3O/c1-3-21-17(2)16-24-22(9-11-26(33-24)32-20-6-4-19(30)5-7-20)28(21)23-8-10-25-27-18(13-15-34-25)12-14-31-29(23)27/h4-12,14,16H,3,13,15H2,1-2H3,(H,32,33)
InChIKeyASIFBGRRAKKZDO-UHFFFAOYSA-N
MW465.98 g/mol
LogP7.65
Rot. Bonds4

About N-(4-chlorophenyl)-6-ethyl-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-amine

N-(4-chlorophenyl)-6-ethyl-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-amine (PubChem CID 134390890) has the molecular formula C29H24ClN3O and a molecular weight of 465.98 g/mol. Its IUPAC name is N-(4-chlorophenyl)-6-ethyl-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-6-ethyl-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-amine
PubChem CID134390890
Molecular FormulaC29H24ClN3O
Molecular Weight465.98 g/mol
Exact Mass465.16
IUPAC NameN-(4-chlorophenyl)-6-ethyl-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-amine
SMILESCCc1c(C)cc2nc(Nc3ccc(Cl)cc3)ccc2c1-c1ccc2c3c(ccnc13)CCO2
InChIInChI=1S/C29H24ClN3O/c1-3-21-17(2)16-24-22(9-11-26(33-24)32-20-6-4-19(30)5-7-20)28(21)23-8-10-25-27-18(13-15-34-25)12-14-31-29(23)27/h4-12,14,16H,3,13,15H2,1-2H3,(H,32,33)
InChIKeyASIFBGRRAKKZDO-UHFFFAOYSA-N
XLogP7.65
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.98
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(4-chlorophenyl)-6-ethyl-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-6-ethyl-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-amine?
The IUPAC name of N-(4-chlorophenyl)-6-ethyl-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-amine (CID 134390890) is N-(4-chlorophenyl)-6-ethyl-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-amine.
What is the SMILES notation for N-(4-chlorophenyl)-6-ethyl-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-amine?
The canonical SMILES for N-(4-chlorophenyl)-6-ethyl-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-amine is CCc1c(C)cc2nc(Nc3ccc(Cl)cc3)ccc2c1-c1ccc2c3c(ccnc13)CCO2.
What is the InChIKey of N-(4-chlorophenyl)-6-ethyl-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-amine?
The InChIKey is ASIFBGRRAKKZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN3O/c1-3-21-17(2)16-24-22(9-11-26(33-24)32-20-6-4-19(30)5-7-20)28(21)23-8-10-25-27-18(13-15-34-25)12-14-31-29(23)27/h4-12,14,16H,3,13,15H2,1-2H3,(H,32,33).
What are the key properties of N-(4-chlorophenyl)-6-ethyl-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-amine?
N-(4-chlorophenyl)-6-ethyl-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-amine has a molecular weight of 465.98 g/mol, XLogP of 7.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-6-ethyl-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-amine is sourced from PubChem (CID 134390890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).