10-[2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

C21H19ClN8O — CID 10127274

IUPAC10-[2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESNc1nc2c(cnn2CCN2CCc3cc(Cl)ccc3C2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C21H19ClN8O/c22-15-4-3-14-12-28(6-5-13(14)10-15)7-8-29-19-16(11-24-29)20-25-18(17-2-1-9-31-17)27-30(20)21(23)26-19/h1-4,9-11H,5-8,12H2,(H2,23,26)
InChIKeyGVWLPPPDDLVVGN-UHFFFAOYSA-N
MW434.89 g/mol
LogP3.03
Rot. Bonds4

About 10-[2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

10-[2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (PubChem CID 10127274) has the molecular formula C21H19ClN8O and a molecular weight of 434.89 g/mol. Its IUPAC name is 10-[2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.

Molecular Properties

Compound Name10-[2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
PubChem CID10127274
Molecular FormulaC21H19ClN8O
Molecular Weight434.89 g/mol
Exact Mass434.14
IUPAC Name10-[2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESNc1nc2c(cnn2CCN2CCc3cc(Cl)ccc3C2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C21H19ClN8O/c22-15-4-3-14-12-28(6-5-13(14)10-15)7-8-29-19-16(11-24-29)20-25-18(17-2-1-9-31-17)27-30(20)21(23)26-19/h1-4,9-11H,5-8,12H2,(H2,23,26)
InChIKeyGVWLPPPDDLVVGN-UHFFFAOYSA-N
XLogP3.03
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.89
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 10-[2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The IUPAC name of 10-[2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (CID 10127274) is 10-[2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.
What is the SMILES notation for 10-[2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The canonical SMILES for 10-[2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is Nc1nc2c(cnn2CCN2CCc3cc(Cl)ccc3C2)c2nc(-c3ccco3)nn12.
What is the InChIKey of 10-[2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The InChIKey is GVWLPPPDDLVVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN8O/c22-15-4-3-14-12-28(6-5-13(14)10-15)7-8-29-19-16(11-24-29)20-25-18(17-2-1-9-31-17)27-30(20)21(23)26-19/h1-4,9-11H,5-8,12H2,(H2,23,26).
What are the key properties of 10-[2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
10-[2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine has a molecular weight of 434.89 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is sourced from PubChem (CID 10127274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).