(3R,14R)-6,7,17,18-tetramethoxy-1,12-diazoniapentacyclo[12.8.0.03,12.04,9.015,20]docosa-4,6,8,15,17,19-hexaene

C24H32N2O4+2 — CID 6974268

IUPAC(3R,14R)-6,7,17,18-tetramethoxy-1,12-diazoniapentacyclo[12.8.0.03,12.04,9.015,20]docosa-4,6,8,15,17,19-hexaene
SMILESCOc1cc2c(cc1OC)[C@@H]1C[NH+]3CCc4cc(OC)c(OC)cc4[C@@H]3C[NH+]1CC2
InChIInChI=1S/C24H30N2O4/c1-27-21-9-15-5-7-25-14-20-18-12-24(30-4)22(28-2)10-16(18)6-8-26(20)13-19(25)17(15)11-23(21)29-3/h9-12,19-20H,5-8,13-14H2,1-4H3/p+2/t19-,20-/m0/s1
InChIKeyGMQSAPMDFWUBGN-PMACEKPBSA-P
MW412.53 g/mol
LogP0.40
Rot. Bonds4

About (3R,14R)-6,7,17,18-tetramethoxy-1,12-diazoniapentacyclo[12.8.0.03,12.04,9.015,20]docosa-4,6,8,15,17,19-hexaene

(3R,14R)-6,7,17,18-tetramethoxy-1,12-diazoniapentacyclo[12.8.0.03,12.04,9.015,20]docosa-4,6,8,15,17,19-hexaene (PubChem CID 6974268) has the molecular formula C24H32N2O4+2 and a molecular weight of 412.53 g/mol. Its IUPAC name is (3R,14R)-6,7,17,18-tetramethoxy-1,12-diazoniapentacyclo[12.8.0.03,12.04,9.015,20]docosa-4,6,8,15,17,19-hexaene.

Molecular Properties

Compound Name(3R,14R)-6,7,17,18-tetramethoxy-1,12-diazoniapentacyclo[12.8.0.03,12.04,9.015,20]docosa-4,6,8,15,17,19-hexaene
PubChem CID6974268
Molecular FormulaC24H32N2O4+2
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Name(3R,14R)-6,7,17,18-tetramethoxy-1,12-diazoniapentacyclo[12.8.0.03,12.04,9.015,20]docosa-4,6,8,15,17,19-hexaene
SMILESCOc1cc2c(cc1OC)[C@@H]1C[NH+]3CCc4cc(OC)c(OC)cc4[C@@H]3C[NH+]1CC2
InChIInChI=1S/C24H30N2O4/c1-27-21-9-15-5-7-25-14-20-18-12-24(30-4)22(28-2)10-16(18)6-8-26(20)13-19(25)17(15)11-23(21)29-3/h9-12,19-20H,5-8,13-14H2,1-4H3/p+2/t19-,20-/m0/s1
InChIKeyGMQSAPMDFWUBGN-PMACEKPBSA-P
XLogP0.40
TPSA45.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,14R)-6,7,17,18-tetramethoxy-1,12-diazoniapentacyclo[12.8.0.03,12.04,9.015,20]docosa-4,6,8,15,17,19-hexaene with MolForge

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Related Compounds

(3S,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-3,4,5,6,7,11b-hexahydro-1H-benzo[a]quinolizin-5-ium-2-one
CID 11869434
(13aS)-2,10,11-trimethoxy-5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol
CID 6947036
(2S,3S,11bS)-2-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]-3-ethyl-9,10-dimethoxy-1,2,3,4,5,6,7,11b-octahydrobenzo[a]quinolizin-5-ium
CID 6971178
(13aR)-3,10-dimethoxy-5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol
CID 7037180
6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
CID 22646
1-bromo-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 116995533
2-[(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 3390089
6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-amine
CID 116995519
[3-[(1R)-1-[[(2S,3R)-3-ethyl-9,10-dimethoxy-1,2,3,4,5,6,7,11b-octahydrobenzo[a]quinolizin-5-ium-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]azanium
CID 156672515
(1S)-6,7-dimethoxy-1-methyl-2-prop-2-ynyl-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6572752
1-cyclopropyl-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 14939993
1-chloro-5,6-dimethoxy-2,3-dihydro-1H-indene
CID 82024117

Frequently Asked Questions

What is the IUPAC name of (3R,14R)-6,7,17,18-tetramethoxy-1,12-diazoniapentacyclo[12.8.0.03,12.04,9.015,20]docosa-4,6,8,15,17,19-hexaene?
The IUPAC name of (3R,14R)-6,7,17,18-tetramethoxy-1,12-diazoniapentacyclo[12.8.0.03,12.04,9.015,20]docosa-4,6,8,15,17,19-hexaene (CID 6974268) is (3R,14R)-6,7,17,18-tetramethoxy-1,12-diazoniapentacyclo[12.8.0.03,12.04,9.015,20]docosa-4,6,8,15,17,19-hexaene.
What is the SMILES notation for (3R,14R)-6,7,17,18-tetramethoxy-1,12-diazoniapentacyclo[12.8.0.03,12.04,9.015,20]docosa-4,6,8,15,17,19-hexaene?
The canonical SMILES for (3R,14R)-6,7,17,18-tetramethoxy-1,12-diazoniapentacyclo[12.8.0.03,12.04,9.015,20]docosa-4,6,8,15,17,19-hexaene is COc1cc2c(cc1OC)[C@@H]1C[NH+]3CCc4cc(OC)c(OC)cc4[C@@H]3C[NH+]1CC2.
What is the InChIKey of (3R,14R)-6,7,17,18-tetramethoxy-1,12-diazoniapentacyclo[12.8.0.03,12.04,9.015,20]docosa-4,6,8,15,17,19-hexaene?
The InChIKey is GMQSAPMDFWUBGN-PMACEKPBSA-P. The full InChI is InChI=1S/C24H30N2O4/c1-27-21-9-15-5-7-25-14-20-18-12-24(30-4)22(28-2)10-16(18)6-8-26(20)13-19(25)17(15)11-23(21)29-3/h9-12,19-20H,5-8,13-14H2,1-4H3/p+2/t19-,20-/m0/s1.
What are the key properties of (3R,14R)-6,7,17,18-tetramethoxy-1,12-diazoniapentacyclo[12.8.0.03,12.04,9.015,20]docosa-4,6,8,15,17,19-hexaene?
(3R,14R)-6,7,17,18-tetramethoxy-1,12-diazoniapentacyclo[12.8.0.03,12.04,9.015,20]docosa-4,6,8,15,17,19-hexaene has a molecular weight of 412.53 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,14R)-6,7,17,18-tetramethoxy-1,12-diazoniapentacyclo[12.8.0.03,12.04,9.015,20]docosa-4,6,8,15,17,19-hexaene is sourced from PubChem (CID 6974268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).