18-methoxy-13-methyl-19-(3-methylbut-2-enoxy)-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene

C24H27NO4 — CID 122195415

IUPAC18-methoxy-13-methyl-19-(3-methylbut-2-enoxy)-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene
SMILESCOc1cc2c3c(c1OCC=C(C)C)-c1cc4c(cc1CC3N(C)CC2)OCO4
InChIInChI=1S/C24H27NO4/c1-14(2)6-8-27-24-21(26-4)10-15-5-7-25(3)18-9-16-11-19-20(29-13-28-19)12-17(16)23(24)22(15)18/h6,10-12,18H,5,7-9,13H2,1-4H3
InChIKeyCTSNMJKGZFVWKN-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.52
Rot. Bonds4

About 18-methoxy-13-methyl-19-(3-methylbut-2-enoxy)-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene

18-methoxy-13-methyl-19-(3-methylbut-2-enoxy)-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene (PubChem CID 122195415) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is 18-methoxy-13-methyl-19-(3-methylbut-2-enoxy)-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene.

Molecular Properties

Compound Name18-methoxy-13-methyl-19-(3-methylbut-2-enoxy)-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene
PubChem CID122195415
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name18-methoxy-13-methyl-19-(3-methylbut-2-enoxy)-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene
SMILESCOc1cc2c3c(c1OCC=C(C)C)-c1cc4c(cc1CC3N(C)CC2)OCO4
InChIInChI=1S/C24H27NO4/c1-14(2)6-8-27-24-21(26-4)10-15-5-7-25(3)18-9-16-11-19-20(29-13-28-19)12-17(16)23(24)22(15)18/h6,10-12,18H,5,7-9,13H2,1-4H3
InChIKeyCTSNMJKGZFVWKN-UHFFFAOYSA-N
XLogP4.52
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 18-methoxy-13-methyl-19-(3-methylbut-2-enoxy)-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene with MolForge

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Related Compounds

19-(cyclopropylmethoxy)-18-methoxy-13-methyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene
CID 42629119
19-(cyclohexylmethoxy)-18-methoxy-13-methyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene
CID 56673761
18-(cyclopropylmethoxy)-19-methoxy-13-methyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene
CID 56673842
(18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaen-13-yl)methanol
CID 163128213
ethyl (12S)-18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene-13-carboxylate
CID 56663135
18,19-dimethoxy-13-methylsulfonyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene
CID 46918940
(6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol;hydrobromide
CID 172885215
(6aS)-1,10-dimethoxy-6-methyl-2,9-bis(trideuteriomethoxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
CID 162642216
(6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol;hydrochloride
CID 45045237
1,10-dimethoxy-2,6,9-trimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
CID 21028248
(6aS)-9-butan-2-yloxy-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
CID 122178704
(12S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-16,17-diol
CID 162817836

Frequently Asked Questions

What is the IUPAC name of 18-methoxy-13-methyl-19-(3-methylbut-2-enoxy)-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene?
The IUPAC name of 18-methoxy-13-methyl-19-(3-methylbut-2-enoxy)-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene (CID 122195415) is 18-methoxy-13-methyl-19-(3-methylbut-2-enoxy)-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene.
What is the SMILES notation for 18-methoxy-13-methyl-19-(3-methylbut-2-enoxy)-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene?
The canonical SMILES for 18-methoxy-13-methyl-19-(3-methylbut-2-enoxy)-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene is COc1cc2c3c(c1OCC=C(C)C)-c1cc4c(cc1CC3N(C)CC2)OCO4.
What is the InChIKey of 18-methoxy-13-methyl-19-(3-methylbut-2-enoxy)-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene?
The InChIKey is CTSNMJKGZFVWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4/c1-14(2)6-8-27-24-21(26-4)10-15-5-7-25(3)18-9-16-11-19-20(29-13-28-19)12-17(16)23(24)22(15)18/h6,10-12,18H,5,7-9,13H2,1-4H3.
What are the key properties of 18-methoxy-13-methyl-19-(3-methylbut-2-enoxy)-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene?
18-methoxy-13-methyl-19-(3-methylbut-2-enoxy)-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene has a molecular weight of 393.48 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-methoxy-13-methyl-19-(3-methylbut-2-enoxy)-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene is sourced from PubChem (CID 122195415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).