2,9,10-triethoxy-6,13a-dihydro-5H-isoquinolino[2,1-b]isoquinolin-3-ol

C23H27NO4 — CID 163156476

IUPAC2,9,10-triethoxy-6,13a-dihydro-5H-isoquinolino[2,1-b]isoquinolin-3-ol
SMILESCCOc1cc2c(cc1O)CCN1C=c3c(OCC)c(OCC)ccc3=CC21
InChIInChI=1S/C23H27NO4/c1-4-26-21-8-7-15-11-19-17-13-22(27-5-2)20(25)12-16(17)9-10-24(19)14-18(15)23(21)28-6-3/h7-8,11-14,19,25H,4-6,9-10H2,1-3H3
InChIKeyPHIJQDHVVSVVBK-UHFFFAOYSA-N
MW381.47 g/mol
LogP2.72
Rot. Bonds6

About 2,9,10-triethoxy-6,13a-dihydro-5H-isoquinolino[2,1-b]isoquinolin-3-ol

2,9,10-triethoxy-6,13a-dihydro-5H-isoquinolino[2,1-b]isoquinolin-3-ol (PubChem CID 163156476) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 2,9,10-triethoxy-6,13a-dihydro-5H-isoquinolino[2,1-b]isoquinolin-3-ol.

Molecular Properties

Compound Name2,9,10-triethoxy-6,13a-dihydro-5H-isoquinolino[2,1-b]isoquinolin-3-ol
PubChem CID163156476
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name2,9,10-triethoxy-6,13a-dihydro-5H-isoquinolino[2,1-b]isoquinolin-3-ol
SMILESCCOc1cc2c(cc1O)CCN1C=c3c(OCC)c(OCC)ccc3=CC21
InChIInChI=1S/C23H27NO4/c1-4-26-21-8-7-15-11-19-17-13-22(27-5-2)20(25)12-16(17)9-10-24(19)14-18(15)23(21)28-6-3/h7-8,11-14,19,25H,4-6,9-10H2,1-3H3
InChIKeyPHIJQDHVVSVVBK-UHFFFAOYSA-N
XLogP2.72
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,3,9,10-tetraethoxy-5,6,7,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium
CID 163175086
(13aS)-9-ethoxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol
CID 134155502
4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[4-[[(1R)-6-ethoxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenol
CID 138744251
2-chloro-1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 3801092
5-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-methoxyphenol
CID 672700
(2-chlorophenyl)-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 4602460
1-[[4-[2-hydroxy-5-[(6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]phenyl]methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 78384735
[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 166336141
2-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenol
CID 674048
4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-hydroxyphenyl]phenol
CID 102154059
(13aR)-2,9,10-trimethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-ol
CID 16638059
(1S)-6-methoxy-2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-7-ol
CID 6992052

Frequently Asked Questions

What is the IUPAC name of 2,9,10-triethoxy-6,13a-dihydro-5H-isoquinolino[2,1-b]isoquinolin-3-ol?
The IUPAC name of 2,9,10-triethoxy-6,13a-dihydro-5H-isoquinolino[2,1-b]isoquinolin-3-ol (CID 163156476) is 2,9,10-triethoxy-6,13a-dihydro-5H-isoquinolino[2,1-b]isoquinolin-3-ol.
What is the SMILES notation for 2,9,10-triethoxy-6,13a-dihydro-5H-isoquinolino[2,1-b]isoquinolin-3-ol?
The canonical SMILES for 2,9,10-triethoxy-6,13a-dihydro-5H-isoquinolino[2,1-b]isoquinolin-3-ol is CCOc1cc2c(cc1O)CCN1C=c3c(OCC)c(OCC)ccc3=CC21.
What is the InChIKey of 2,9,10-triethoxy-6,13a-dihydro-5H-isoquinolino[2,1-b]isoquinolin-3-ol?
The InChIKey is PHIJQDHVVSVVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-4-26-21-8-7-15-11-19-17-13-22(27-5-2)20(25)12-16(17)9-10-24(19)14-18(15)23(21)28-6-3/h7-8,11-14,19,25H,4-6,9-10H2,1-3H3.
What are the key properties of 2,9,10-triethoxy-6,13a-dihydro-5H-isoquinolino[2,1-b]isoquinolin-3-ol?
2,9,10-triethoxy-6,13a-dihydro-5H-isoquinolino[2,1-b]isoquinolin-3-ol has a molecular weight of 381.47 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9,10-triethoxy-6,13a-dihydro-5H-isoquinolino[2,1-b]isoquinolin-3-ol is sourced from PubChem (CID 163156476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).