(1R,5S,13S)-9,10-dimethoxy-14-methyl-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15,17,19-hexaene

C21H24N2O2 — CID 71729121

IUPAC(1R,5S,13S)-9,10-dimethoxy-14-methyl-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15,17,19-hexaene
SMILESCOc1cc2c(cc1OC)[C@@H]1N(C)c3ccccc3[C@@]13CCN[C@H]3C2
InChIInChI=1S/C21H24N2O2/c1-23-16-7-5-4-6-15(16)21-8-9-22-19(21)11-13-10-17(24-2)18(25-3)12-14(13)20(21)23/h4-7,10,12,19-20,22H,8-9,11H2,1-3H3/t19-,20-,21+/m0/s1
InChIKeyRCKQLCUYRZWZDE-PCCBWWKXSA-N
MW336.44 g/mol
LogP3.05
Rot. Bonds2

About (1R,5S,13S)-9,10-dimethoxy-14-methyl-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15,17,19-hexaene

(1R,5S,13S)-9,10-dimethoxy-14-methyl-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15,17,19-hexaene (PubChem CID 71729121) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is (1R,5S,13S)-9,10-dimethoxy-14-methyl-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15,17,19-hexaene.

Molecular Properties

Compound Name(1R,5S,13S)-9,10-dimethoxy-14-methyl-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15,17,19-hexaene
PubChem CID71729121
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name(1R,5S,13S)-9,10-dimethoxy-14-methyl-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15,17,19-hexaene
SMILESCOc1cc2c(cc1OC)[C@@H]1N(C)c3ccccc3[C@@]13CCN[C@H]3C2
InChIInChI=1S/C21H24N2O2/c1-23-16-7-5-4-6-15(16)21-8-9-22-19(21)11-13-10-17(24-2)18(25-3)12-14(13)20(21)23/h4-7,10,12,19-20,22H,8-9,11H2,1-3H3/t19-,20-,21+/m0/s1
InChIKeyRCKQLCUYRZWZDE-PCCBWWKXSA-N
XLogP3.05
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze (1R,5S,13S)-9,10-dimethoxy-14-methyl-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15,17,19-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,13S)-9,10-dimethoxy-14-methyl-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15,17,19-hexaene?
The IUPAC name of (1R,5S,13S)-9,10-dimethoxy-14-methyl-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15,17,19-hexaene (CID 71729121) is (1R,5S,13S)-9,10-dimethoxy-14-methyl-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15,17,19-hexaene.
What is the SMILES notation for (1R,5S,13S)-9,10-dimethoxy-14-methyl-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15,17,19-hexaene?
The canonical SMILES for (1R,5S,13S)-9,10-dimethoxy-14-methyl-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15,17,19-hexaene is COc1cc2c(cc1OC)[C@@H]1N(C)c3ccccc3[C@@]13CCN[C@H]3C2.
What is the InChIKey of (1R,5S,13S)-9,10-dimethoxy-14-methyl-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15,17,19-hexaene?
The InChIKey is RCKQLCUYRZWZDE-PCCBWWKXSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-23-16-7-5-4-6-15(16)21-8-9-22-19(21)11-13-10-17(24-2)18(25-3)12-14(13)20(21)23/h4-7,10,12,19-20,22H,8-9,11H2,1-3H3/t19-,20-,21+/m0/s1.
What are the key properties of (1R,5S,13S)-9,10-dimethoxy-14-methyl-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15,17,19-hexaene?
(1R,5S,13S)-9,10-dimethoxy-14-methyl-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15,17,19-hexaene has a molecular weight of 336.44 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,13S)-9,10-dimethoxy-14-methyl-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15,17,19-hexaene is sourced from PubChem (CID 71729121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).