(13aR)-11-methoxy-2,3-dimethyl-10-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline

C27H29NO2 — CID 118477573

IUPAC(13aR)-11-methoxy-2,3-dimethyl-10-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
SMILESCOc1cc2c(cc1OCc1ccccc1)CN1CCc3cc(C)c(C)cc3[C@H]1C2
InChIInChI=1S/C27H29NO2/c1-18-11-21-9-10-28-16-23-15-27(30-17-20-7-5-4-6-8-20)26(29-3)14-22(23)13-25(28)24(21)12-19(18)2/h4-8,11-12,14-15,25H,9-10,13,16-17H2,1-3H3/t25-/m1/s1
InChIKeyIVJHKZNDAONJPZ-RUZDIDTESA-N
MW399.53 g/mol
LogP5.55
Rot. Bonds4

About (13aR)-11-methoxy-2,3-dimethyl-10-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline

(13aR)-11-methoxy-2,3-dimethyl-10-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline (PubChem CID 118477573) has the molecular formula C27H29NO2 and a molecular weight of 399.53 g/mol. Its IUPAC name is (13aR)-11-methoxy-2,3-dimethyl-10-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline.

Molecular Properties

Compound Name(13aR)-11-methoxy-2,3-dimethyl-10-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
PubChem CID118477573
Molecular FormulaC27H29NO2
Molecular Weight399.53 g/mol
Exact Mass399.22
IUPAC Name(13aR)-11-methoxy-2,3-dimethyl-10-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
SMILESCOc1cc2c(cc1OCc1ccccc1)CN1CCc3cc(C)c(C)cc3[C@H]1C2
InChIInChI=1S/C27H29NO2/c1-18-11-21-9-10-28-16-23-15-27(30-17-20-7-5-4-6-8-20)26(29-3)14-22(23)13-25(28)24(21)12-19(18)2/h4-8,11-12,14-15,25H,9-10,13,16-17H2,1-3H3/t25-/m1/s1
InChIKeyIVJHKZNDAONJPZ-RUZDIDTESA-N
XLogP5.55
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (13aR)-11-methoxy-2,3-dimethyl-10-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline with MolForge

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Related Compounds

(13aR)-3,11-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol
CID 129027030
3,9-dimethoxy-12-methyl-2,10-bis(phenylmethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 143619099
3,9-dimethoxy-2,10-bis(phenylmethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 14011128
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
(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
(13aS)-11-methoxy-3-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol
CID 118477563
2-benzyl-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 25071224
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
[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

Frequently Asked Questions

What is the IUPAC name of (13aR)-11-methoxy-2,3-dimethyl-10-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline?
The IUPAC name of (13aR)-11-methoxy-2,3-dimethyl-10-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline (CID 118477573) is (13aR)-11-methoxy-2,3-dimethyl-10-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline.
What is the SMILES notation for (13aR)-11-methoxy-2,3-dimethyl-10-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline?
The canonical SMILES for (13aR)-11-methoxy-2,3-dimethyl-10-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline is COc1cc2c(cc1OCc1ccccc1)CN1CCc3cc(C)c(C)cc3[C@H]1C2.
What is the InChIKey of (13aR)-11-methoxy-2,3-dimethyl-10-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline?
The InChIKey is IVJHKZNDAONJPZ-RUZDIDTESA-N. The full InChI is InChI=1S/C27H29NO2/c1-18-11-21-9-10-28-16-23-15-27(30-17-20-7-5-4-6-8-20)26(29-3)14-22(23)13-25(28)24(21)12-19(18)2/h4-8,11-12,14-15,25H,9-10,13,16-17H2,1-3H3/t25-/m1/s1.
What are the key properties of (13aR)-11-methoxy-2,3-dimethyl-10-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline?
(13aR)-11-methoxy-2,3-dimethyl-10-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline has a molecular weight of 399.53 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13aR)-11-methoxy-2,3-dimethyl-10-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline is sourced from PubChem (CID 118477573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).