2,9,10-triethoxy-2,3,4,4a,5,6,8,8a,9,10,11,12,12a,13,13a,13b-hexadecahydro-1H-isoquinolino[2,1-b]isoquinolin-3-ol

C23H41NO4 — CID 163144457

IUPAC2,9,10-triethoxy-2,3,4,4a,5,6,8,8a,9,10,11,12,12a,13,13a,13b-hexadecahydro-1H-isoquinolino[2,1-b]isoquinolin-3-ol
SMILESCCOC1CC2C(CCN3CC4C(CCC(OCC)C4OCC)CC23)CC1O
InChIInChI=1S/C23H41NO4/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/h15-23,25H,4-14H2,1-3H3
InChIKeyFWZJVPOQBWJAJI-UHFFFAOYSA-N
MW395.58 g/mol
LogP3.09
Rot. Bonds6

About 2,9,10-triethoxy-2,3,4,4a,5,6,8,8a,9,10,11,12,12a,13,13a,13b-hexadecahydro-1H-isoquinolino[2,1-b]isoquinolin-3-ol

2,9,10-triethoxy-2,3,4,4a,5,6,8,8a,9,10,11,12,12a,13,13a,13b-hexadecahydro-1H-isoquinolino[2,1-b]isoquinolin-3-ol (PubChem CID 163144457) has the molecular formula C23H41NO4 and a molecular weight of 395.58 g/mol. Its IUPAC name is 2,9,10-triethoxy-2,3,4,4a,5,6,8,8a,9,10,11,12,12a,13,13a,13b-hexadecahydro-1H-isoquinolino[2,1-b]isoquinolin-3-ol.

Molecular Properties

Compound Name2,9,10-triethoxy-2,3,4,4a,5,6,8,8a,9,10,11,12,12a,13,13a,13b-hexadecahydro-1H-isoquinolino[2,1-b]isoquinolin-3-ol
PubChem CID163144457
Molecular FormulaC23H41NO4
Molecular Weight395.58 g/mol
Exact Mass395.30
IUPAC Name2,9,10-triethoxy-2,3,4,4a,5,6,8,8a,9,10,11,12,12a,13,13a,13b-hexadecahydro-1H-isoquinolino[2,1-b]isoquinolin-3-ol
SMILESCCOC1CC2C(CCN3CC4C(CCC(OCC)C4OCC)CC23)CC1O
InChIInChI=1S/C23H41NO4/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/h15-23,25H,4-14H2,1-3H3
InChIKeyFWZJVPOQBWJAJI-UHFFFAOYSA-N
XLogP3.09
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.58
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,9,10-triethoxy-2,3,4,4a,5,6,8,8a,9,10,11,12,12a,13,13a,13b-hexadecahydro-1H-isoquinolino[2,1-b]isoquinolin-3-ol with MolForge

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Related Compounds

2,3,9,10-tetraethoxy-2,3,4,4a,5,6,8,8a,9,10,11,12,12a,13,13a,13b-hexadecahydro-1H-isoquinolino[2,1-b]isoquinoline
CID 163143001
2,3,9-trimethoxy-2,3,4,4a,5,6,8,8a,9,10,11,12,12a,13,13a,13b-hexadecahydro-1H-isoquinolino[2,1-b]isoquinoline-4,10-diol
CID 163169795
16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosan-11-ol
CID 163118242
(11S)-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosan-11-ol
CID 163118246
3-ethoxy-1-azabicyclo[2.2.1]heptane
CID 19848684
3,16,17-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosane
CID 163127425
2-ethoxycyclooctan-1-ol
CID 18953000
(3S,4S)-3-ethoxy-1-methylazepan-4-ol
CID 170715059
(2aS,8bR)-1,2,2a,3,5,6,7,8,8a,8b-decahydrocyclobuta[a]indolizin-7-ol
CID 82413598
trans-(1S,2S)-2-(3-ethoxypiperidin-1-yl)cyclohexan-1-ol
CID 102732019
trans-(1S,2S)-2-(4-ethoxypiperidin-1-yl)cyclopentan-1-ol
CID 102734432
1-[(1S,2S)-2,3-diethoxycyclopentyl]pyrrole-2,5-dione
CID 66880681

Frequently Asked Questions

What is the IUPAC name of 2,9,10-triethoxy-2,3,4,4a,5,6,8,8a,9,10,11,12,12a,13,13a,13b-hexadecahydro-1H-isoquinolino[2,1-b]isoquinolin-3-ol?
The IUPAC name of 2,9,10-triethoxy-2,3,4,4a,5,6,8,8a,9,10,11,12,12a,13,13a,13b-hexadecahydro-1H-isoquinolino[2,1-b]isoquinolin-3-ol (CID 163144457) is 2,9,10-triethoxy-2,3,4,4a,5,6,8,8a,9,10,11,12,12a,13,13a,13b-hexadecahydro-1H-isoquinolino[2,1-b]isoquinolin-3-ol.
What is the SMILES notation for 2,9,10-triethoxy-2,3,4,4a,5,6,8,8a,9,10,11,12,12a,13,13a,13b-hexadecahydro-1H-isoquinolino[2,1-b]isoquinolin-3-ol?
The canonical SMILES for 2,9,10-triethoxy-2,3,4,4a,5,6,8,8a,9,10,11,12,12a,13,13a,13b-hexadecahydro-1H-isoquinolino[2,1-b]isoquinolin-3-ol is CCOC1CC2C(CCN3CC4C(CCC(OCC)C4OCC)CC23)CC1O.
What is the InChIKey of 2,9,10-triethoxy-2,3,4,4a,5,6,8,8a,9,10,11,12,12a,13,13a,13b-hexadecahydro-1H-isoquinolino[2,1-b]isoquinolin-3-ol?
The InChIKey is FWZJVPOQBWJAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41NO4/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/h15-23,25H,4-14H2,1-3H3.
What are the key properties of 2,9,10-triethoxy-2,3,4,4a,5,6,8,8a,9,10,11,12,12a,13,13a,13b-hexadecahydro-1H-isoquinolino[2,1-b]isoquinolin-3-ol?
2,9,10-triethoxy-2,3,4,4a,5,6,8,8a,9,10,11,12,12a,13,13a,13b-hexadecahydro-1H-isoquinolino[2,1-b]isoquinolin-3-ol has a molecular weight of 395.58 g/mol, XLogP of 3.09, 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-2,3,4,4a,5,6,8,8a,9,10,11,12,12a,13,13a,13b-hexadecahydro-1H-isoquinolino[2,1-b]isoquinolin-3-ol is sourced from PubChem (CID 163144457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).