5-(7,8-dihydroisoquinolin-1-ylamino)-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-4a-ol

C20H28N2O — CID 123164448

IUPAC5-(7,8-dihydroisoquinolin-1-ylamino)-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-4a-ol
SMILESOC12CCCCC1CCCCC2Nc1nccc2c1CCC=C2
InChIInChI=1S/C20H28N2O/c23-20-13-6-5-9-16(20)8-2-4-11-18(20)22-19-17-10-3-1-7-15(17)12-14-21-19/h1,7,12,14,16,18,23H,2-6,8-11,13H2,(H,21,22)
InChIKeyIFSBIBAACVJCEV-UHFFFAOYSA-N
MW312.46 g/mol
LogP4.32
Rot. Bonds2

About 5-(7,8-dihydroisoquinolin-1-ylamino)-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-4a-ol

5-(7,8-dihydroisoquinolin-1-ylamino)-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-4a-ol (PubChem CID 123164448) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is 5-(7,8-dihydroisoquinolin-1-ylamino)-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-4a-ol.

Molecular Properties

Compound Name5-(7,8-dihydroisoquinolin-1-ylamino)-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-4a-ol
PubChem CID123164448
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name5-(7,8-dihydroisoquinolin-1-ylamino)-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-4a-ol
SMILESOC12CCCCC1CCCCC2Nc1nccc2c1CCC=C2
InChIInChI=1S/C20H28N2O/c23-20-13-6-5-9-16(20)8-2-4-11-18(20)22-19-17-10-3-1-7-15(17)12-14-21-19/h1,7,12,14,16,18,23H,2-6,8-11,13H2,(H,21,22)
InChIKeyIFSBIBAACVJCEV-UHFFFAOYSA-N
XLogP4.32
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(7,8-dihydroisoquinolin-1-ylamino)-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-4a-ol?
The IUPAC name of 5-(7,8-dihydroisoquinolin-1-ylamino)-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-4a-ol (CID 123164448) is 5-(7,8-dihydroisoquinolin-1-ylamino)-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-4a-ol.
What is the SMILES notation for 5-(7,8-dihydroisoquinolin-1-ylamino)-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-4a-ol?
The canonical SMILES for 5-(7,8-dihydroisoquinolin-1-ylamino)-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-4a-ol is OC12CCCCC1CCCCC2Nc1nccc2c1CCC=C2.
What is the InChIKey of 5-(7,8-dihydroisoquinolin-1-ylamino)-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-4a-ol?
The InChIKey is IFSBIBAACVJCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O/c23-20-13-6-5-9-16(20)8-2-4-11-18(20)22-19-17-10-3-1-7-15(17)12-14-21-19/h1,7,12,14,16,18,23H,2-6,8-11,13H2,(H,21,22).
What are the key properties of 5-(7,8-dihydroisoquinolin-1-ylamino)-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-4a-ol?
5-(7,8-dihydroisoquinolin-1-ylamino)-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-4a-ol has a molecular weight of 312.46 g/mol, XLogP of 4.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7,8-dihydroisoquinolin-1-ylamino)-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-4a-ol is sourced from PubChem (CID 123164448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).