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

C25H45NO4 — CID 163143001

IUPAC2,3,9,10-tetraethoxy-2,3,4,4a,5,6,8,8a,9,10,11,12,12a,13,13a,13b-hexadecahydro-1H-isoquinolino[2,1-b]isoquinoline
SMILESCCOC1CC2CCN3CC4C(CCC(OCC)C4OCC)CC3C2CC1OCC
InChIInChI=1S/C25H45NO4/c1-5-27-22-10-9-17-13-21-19-15-24(29-7-3)23(28-6-2)14-18(19)11-12-26(21)16-20(17)25(22)30-8-4/h17-25H,5-16H2,1-4H3
InChIKeyUURXITKHKHGRLA-UHFFFAOYSA-N
MW423.64 g/mol
LogP4.14
Rot. Bonds8

About 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

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 (PubChem CID 163143001) has the molecular formula C25H45NO4 and a molecular weight of 423.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,3,9,10-tetraethoxy-2,3,4,4a,5,6,8,8a,9,10,11,12,12a,13,13a,13b-hexadecahydro-1H-isoquinolino[2,1-b]isoquinoline
PubChem CID163143001
Molecular FormulaC25H45NO4
Molecular Weight423.64 g/mol
Exact Mass423.33
IUPAC Name2,3,9,10-tetraethoxy-2,3,4,4a,5,6,8,8a,9,10,11,12,12a,13,13a,13b-hexadecahydro-1H-isoquinolino[2,1-b]isoquinoline
SMILESCCOC1CC2CCN3CC4C(CCC(OCC)C4OCC)CC3C2CC1OCC
InChIInChI=1S/C25H45NO4/c1-5-27-22-10-9-17-13-21-19-15-24(29-7-3)23(28-6-2)14-18(19)11-12-26(21)16-20(17)25(22)30-8-4/h17-25H,5-16H2,1-4H3
InChIKeyUURXITKHKHGRLA-UHFFFAOYSA-N
XLogP4.14
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.64
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
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-ethoxybicyclo[2.2.2]octane
CID 13239318
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
1-(2-ethoxycyclohexyl)pyrrolidine
CID 143380186
1-[(1S,2S)-2,3-diethoxycyclopentyl]pyrrole-2,5-dione
CID 66880681
(1S,2R,4S,5S)-1,2,3,4,5-pentaethoxycyclohexane
CID 118346921
1-(4-ethoxy-3-fluorocyclohexyl)-2,3-difluoro-4-methoxycyclohexane
CID 118181702
(1S,5R)-2-(2-methylpropyl)-2-azabicyclo[3.1.0]hexane
CID 167420955

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC1CC2CCN3CC4C(CCC(OCC)C4OCC)CC3C2CC1OCC.
What is the InChIKey of 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?
The InChIKey is UURXITKHKHGRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45NO4/c1-5-27-22-10-9-17-13-21-19-15-24(29-7-3)23(28-6-2)14-18(19)11-12-26(21)16-20(17)25(22)30-8-4/h17-25H,5-16H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 423.64 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163143001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).