3,9-dimethoxy-12-methyl-2,10-bis(phenylmethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline

C34H35NO4 — CID 143619099

IUPAC3,9-dimethoxy-12-methyl-2,10-bis(phenylmethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
SMILESCOc1cc2c(cc1OCc1ccccc1)C1Cc3c(C)cc(OCc4ccccc4)c(OC)c3CN1CC2
InChIInChI=1S/C34H35NO4/c1-23-16-33(39-22-25-12-8-5-9-13-25)34(37-3)29-20-35-15-14-26-17-31(36-2)32(19-28(26)30(35)18-27(23)29)38-21-24-10-6-4-7-11-24/h4-13,16-17,19,30H,14-15,18,20-22H2,1-3H3
InChIKeyUSAHXJVUWQWWGM-UHFFFAOYSA-N
MW521.66 g/mol
LogP6.83
Rot. Bonds8

About 3,9-dimethoxy-12-methyl-2,10-bis(phenylmethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline

3,9-dimethoxy-12-methyl-2,10-bis(phenylmethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline (PubChem CID 143619099) has the molecular formula C34H35NO4 and a molecular weight of 521.66 g/mol. Its IUPAC name is 3,9-dimethoxy-12-methyl-2,10-bis(phenylmethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline.

Molecular Properties

Compound Name3,9-dimethoxy-12-methyl-2,10-bis(phenylmethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
PubChem CID143619099
Molecular FormulaC34H35NO4
Molecular Weight521.66 g/mol
Exact Mass521.26
IUPAC Name3,9-dimethoxy-12-methyl-2,10-bis(phenylmethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
SMILESCOc1cc2c(cc1OCc1ccccc1)C1Cc3c(C)cc(OCc4ccccc4)c(OC)c3CN1CC2
InChIInChI=1S/C34H35NO4/c1-23-16-33(39-22-25-12-8-5-9-13-25)34(37-3)29-20-35-15-14-26-17-31(36-2)32(19-28(26)30(35)18-27(23)29)38-21-24-10-6-4-7-11-24/h4-13,16-17,19,30H,14-15,18,20-22H2,1-3H3
InChIKeyUSAHXJVUWQWWGM-UHFFFAOYSA-N
XLogP6.83
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,9-dimethoxy-2,10-bis(phenylmethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 14011128
(13aR)-11-methoxy-2,3-dimethyl-10-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 118477573
(13aR)-3,11-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol
CID 129027030
(12-chloro-3,10-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzoate
CID 68952336
6-ethyl-19-methoxy-18-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
CID 131978765
2-[2-[2-[(12-chloro-3,10-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl)oxy]ethoxy]ethoxy]ethanol
CID 68953027
10-(benzenesulfonyl)-6,19-dimethoxy-18-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
CID 131978706
5-chloro-19-methoxy-18-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
CID 131978541
(13aR)-12-bromo-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 14138280
[19-methoxy-18-[(4-methoxyphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaen-10-yl]methanol
CID 131978694
18-methoxy-19-[(2-methylphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene
CID 131978888
[19-[(4-bromophenyl)methoxy]-18-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaen-10-yl]methanol;methane
CID 159900866

Frequently Asked Questions

What is the IUPAC name of 3,9-dimethoxy-12-methyl-2,10-bis(phenylmethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline?
The IUPAC name of 3,9-dimethoxy-12-methyl-2,10-bis(phenylmethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline (CID 143619099) is 3,9-dimethoxy-12-methyl-2,10-bis(phenylmethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline.
What is the SMILES notation for 3,9-dimethoxy-12-methyl-2,10-bis(phenylmethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline?
The canonical SMILES for 3,9-dimethoxy-12-methyl-2,10-bis(phenylmethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline is COc1cc2c(cc1OCc1ccccc1)C1Cc3c(C)cc(OCc4ccccc4)c(OC)c3CN1CC2.
What is the InChIKey of 3,9-dimethoxy-12-methyl-2,10-bis(phenylmethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline?
The InChIKey is USAHXJVUWQWWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35NO4/c1-23-16-33(39-22-25-12-8-5-9-13-25)34(37-3)29-20-35-15-14-26-17-31(36-2)32(19-28(26)30(35)18-27(23)29)38-21-24-10-6-4-7-11-24/h4-13,16-17,19,30H,14-15,18,20-22H2,1-3H3.
What are the key properties of 3,9-dimethoxy-12-methyl-2,10-bis(phenylmethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline?
3,9-dimethoxy-12-methyl-2,10-bis(phenylmethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline has a molecular weight of 521.66 g/mol, XLogP of 6.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dimethoxy-12-methyl-2,10-bis(phenylmethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline is sourced from PubChem (CID 143619099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).