bis(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline);1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridine;1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridine;1,2,3,4,4a,5,6,7,8,8a-decahydroquinazoline;ethane

C52H112N8 — CID 158036166

IUPACbis(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline);1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridine;1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridine;1,2,3,4,4a,5,6,7,8,8a-decahydroquinazoline;ethane
SMILESC1CCC2CNCCC2C1.C1CCC2CNCCC2C1.C1CCC2NCNCC2C1.C1CNC2CCNCC2C1.C1CNC2CNCCC2C1.CC.CC.CC.CC.CC
InChIInChI=1S/2C9H17N.3C8H16N2.5C2H6/c2*1-2-4-9-7-10-6-5-8(9)3-1;1-2-7-6-9-5-3-8(7)10-4-1;1-2-7-3-5-9-6-8(7)10-4-1;1-2-4-8-7(3-1)5-9-6-10-8;5*1-2/h2*8-10H,1-7H2;3*7-10H,1-6H2;5*1-2H3
InChIKeyFHTPHZAOHKIBSN-UHFFFAOYSA-N
MW849.52 g/mol
LogP10.09
Rot. Bonds

About bis(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline);1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridine;1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridine;1,2,3,4,4a,5,6,7,8,8a-decahydroquinazoline;ethane

bis(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline);1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridine;1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridine;1,2,3,4,4a,5,6,7,8,8a-decahydroquinazoline;ethane (PubChem CID 158036166) has the molecular formula C52H112N8 and a molecular weight of 849.52 g/mol. Its IUPAC name is bis(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline);1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridine;1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridine;1,2,3,4,4a,5,6,7,8,8a-decahydroquinazoline;ethane.

Molecular Properties

Compound Namebis(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline);1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridine;1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridine;1,2,3,4,4a,5,6,7,8,8a-decahydroquinazoline;ethane
PubChem CID158036166
Molecular FormulaC52H112N8
Molecular Weight849.52 g/mol
Exact Mass848.90
IUPAC Namebis(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline);1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridine;1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridine;1,2,3,4,4a,5,6,7,8,8a-decahydroquinazoline;ethane
SMILESC1CCC2CNCCC2C1.C1CCC2CNCCC2C1.C1CCC2NCNCC2C1.C1CNC2CCNCC2C1.C1CNC2CNCCC2C1.CC.CC.CC.CC.CC
InChIInChI=1S/2C9H17N.3C8H16N2.5C2H6/c2*1-2-4-9-7-10-6-5-8(9)3-1;1-2-7-6-9-5-3-8(7)10-4-1;1-2-7-3-5-9-6-8(7)10-4-1;1-2-4-8-7(3-1)5-9-6-10-8;5*1-2/h2*8-10H,1-7H2;3*7-10H,1-6H2;5*1-2H3
InChIKeyFHTPHZAOHKIBSN-UHFFFAOYSA-N
XLogP10.09
TPSA96.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.52
LogP ≤ 510.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze bis(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline);1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridine;1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridine;1,2,3,4,4a,5,6,7,8,8a-decahydroquinazoline;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline);1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridine;1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridine;1,2,3,4,4a,5,6,7,8,8a-decahydroquinazoline;ethane?
The IUPAC name of bis(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline);1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridine;1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridine;1,2,3,4,4a,5,6,7,8,8a-decahydroquinazoline;ethane (CID 158036166) is bis(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline);1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridine;1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridine;1,2,3,4,4a,5,6,7,8,8a-decahydroquinazoline;ethane.
What is the SMILES notation for bis(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline);1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridine;1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridine;1,2,3,4,4a,5,6,7,8,8a-decahydroquinazoline;ethane?
The canonical SMILES for bis(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline);1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridine;1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridine;1,2,3,4,4a,5,6,7,8,8a-decahydroquinazoline;ethane is C1CCC2CNCCC2C1.C1CCC2CNCCC2C1.C1CCC2NCNCC2C1.C1CNC2CCNCC2C1.C1CNC2CNCCC2C1.CC.CC.CC.CC.CC.
What is the InChIKey of bis(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline);1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridine;1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridine;1,2,3,4,4a,5,6,7,8,8a-decahydroquinazoline;ethane?
The InChIKey is FHTPHZAOHKIBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H17N.3C8H16N2.5C2H6/c2*1-2-4-9-7-10-6-5-8(9)3-1;1-2-7-6-9-5-3-8(7)10-4-1;1-2-7-3-5-9-6-8(7)10-4-1;1-2-4-8-7(3-1)5-9-6-10-8;5*1-2/h2*8-10H,1-7H2;3*7-10H,1-6H2;5*1-2H3.
What are the key properties of bis(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline);1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridine;1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridine;1,2,3,4,4a,5,6,7,8,8a-decahydroquinazoline;ethane?
bis(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline);1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridine;1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridine;1,2,3,4,4a,5,6,7,8,8a-decahydroquinazoline;ethane has a molecular weight of 849.52 g/mol, XLogP of 10.09, 0 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline);1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridine;1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridine;1,2,3,4,4a,5,6,7,8,8a-decahydroquinazoline;ethane is sourced from PubChem (CID 158036166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).