N-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)-7-chloroisoquinolin-1-amine

C21H19ClN2 — CID 166382963

IUPACN-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)-7-chloroisoquinolin-1-amine
SMILESClc1ccc2ccnc(NC3CC4c5ccccc5CCC34)c2c1
InChIInChI=1S/C21H19ClN2/c22-15-7-5-14-9-10-23-21(18(14)11-15)24-20-12-19-16-4-2-1-3-13(16)6-8-17(19)20/h1-5,7,9-11,17,19-20H,6,8,12H2,(H,23,24)
InChIKeyMRAUOSOBYJIMGC-UHFFFAOYSA-N
MW334.85 g/mol
LogP5.42
Rot. Bonds2

About N-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)-7-chloroisoquinolin-1-amine

N-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)-7-chloroisoquinolin-1-amine (PubChem CID 166382963) has the molecular formula C21H19ClN2 and a molecular weight of 334.85 g/mol. Its IUPAC name is N-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)-7-chloroisoquinolin-1-amine.

Molecular Properties

Compound NameN-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)-7-chloroisoquinolin-1-amine
PubChem CID166382963
Molecular FormulaC21H19ClN2
Molecular Weight334.85 g/mol
Exact Mass334.12
IUPAC NameN-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)-7-chloroisoquinolin-1-amine
SMILESClc1ccc2ccnc(NC3CC4c5ccccc5CCC34)c2c1
InChIInChI=1S/C21H19ClN2/c22-15-7-5-14-9-10-23-21(18(14)11-15)24-20-12-19-16-4-2-1-3-13(16)6-8-17(19)20/h1-5,7,9-11,17,19-20H,6,8,12H2,(H,23,24)
InChIKeyMRAUOSOBYJIMGC-UHFFFAOYSA-N
XLogP5.42
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.85
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)-7-chloroisoquinolin-1-amine?
The IUPAC name of N-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)-7-chloroisoquinolin-1-amine (CID 166382963) is N-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)-7-chloroisoquinolin-1-amine.
What is the SMILES notation for N-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)-7-chloroisoquinolin-1-amine?
The canonical SMILES for N-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)-7-chloroisoquinolin-1-amine is Clc1ccc2ccnc(NC3CC4c5ccccc5CCC34)c2c1.
What is the InChIKey of N-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)-7-chloroisoquinolin-1-amine?
The InChIKey is MRAUOSOBYJIMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2/c22-15-7-5-14-9-10-23-21(18(14)11-15)24-20-12-19-16-4-2-1-3-13(16)6-8-17(19)20/h1-5,7,9-11,17,19-20H,6,8,12H2,(H,23,24).
What are the key properties of N-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)-7-chloroisoquinolin-1-amine?
N-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)-7-chloroisoquinolin-1-amine has a molecular weight of 334.85 g/mol, XLogP of 5.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)-7-chloroisoquinolin-1-amine is sourced from PubChem (CID 166382963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).