15-(3,4-dimethyloct-5-en-4-yl)-20,20-dimethyl-3,6-dioxa-12-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),8,10,12,14(19),17-heptaene

C30H37NO2 — CID 144941608

IUPAC15-(3,4-dimethyloct-5-en-4-yl)-20,20-dimethyl-3,6-dioxa-12-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),8,10,12,14(19),17-heptaene
SMILESCCC=CC(C)(C(C)CC)C1CC=CC2=C1c1nccc3cc4c(c(c13)C2(C)C)OCCO4
InChIInChI=1S/C30H37NO2/c1-7-9-14-30(6,19(3)8-2)22-12-10-11-21-25(22)27-24-20(13-15-31-27)18-23-28(33-17-16-32-23)26(24)29(21,4)5/h9-11,13-15,18-19,22H,7-8,12,16-17H2,1-6H3
InChIKeyAEWFHPCVTGDQET-UHFFFAOYSA-N
MW443.63 g/mol
LogP7.65
Rot. Bonds5

About 15-(3,4-dimethyloct-5-en-4-yl)-20,20-dimethyl-3,6-dioxa-12-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),8,10,12,14(19),17-heptaene

15-(3,4-dimethyloct-5-en-4-yl)-20,20-dimethyl-3,6-dioxa-12-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),8,10,12,14(19),17-heptaene (PubChem CID 144941608) has the molecular formula C30H37NO2 and a molecular weight of 443.63 g/mol. Its IUPAC name is 15-(3,4-dimethyloct-5-en-4-yl)-20,20-dimethyl-3,6-dioxa-12-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),8,10,12,14(19),17-heptaene.

Molecular Properties

Compound Name15-(3,4-dimethyloct-5-en-4-yl)-20,20-dimethyl-3,6-dioxa-12-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),8,10,12,14(19),17-heptaene
PubChem CID144941608
Molecular FormulaC30H37NO2
Molecular Weight443.63 g/mol
Exact Mass443.28
IUPAC Name15-(3,4-dimethyloct-5-en-4-yl)-20,20-dimethyl-3,6-dioxa-12-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),8,10,12,14(19),17-heptaene
SMILESCCC=CC(C)(C(C)CC)C1CC=CC2=C1c1nccc3cc4c(c(c13)C2(C)C)OCCO4
InChIInChI=1S/C30H37NO2/c1-7-9-14-30(6,19(3)8-2)22-12-10-11-21-25(22)27-24-20(13-15-31-27)18-23-28(33-17-16-32-23)26(24)29(21,4)5/h9-11,13-15,18-19,22H,7-8,12,16-17H2,1-6H3
InChIKeyAEWFHPCVTGDQET-UHFFFAOYSA-N
XLogP7.65
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.63
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 15-(3,4-dimethyloct-5-en-4-yl)-20,20-dimethyl-3,6-dioxa-12-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),8,10,12,14(19),17-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-(3,4-dimethyloct-5-en-4-yl)-20,20-dimethyl-3,6-dioxa-12-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),8,10,12,14(19),17-heptaene?
The IUPAC name of 15-(3,4-dimethyloct-5-en-4-yl)-20,20-dimethyl-3,6-dioxa-12-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),8,10,12,14(19),17-heptaene (CID 144941608) is 15-(3,4-dimethyloct-5-en-4-yl)-20,20-dimethyl-3,6-dioxa-12-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),8,10,12,14(19),17-heptaene.
What is the SMILES notation for 15-(3,4-dimethyloct-5-en-4-yl)-20,20-dimethyl-3,6-dioxa-12-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),8,10,12,14(19),17-heptaene?
The canonical SMILES for 15-(3,4-dimethyloct-5-en-4-yl)-20,20-dimethyl-3,6-dioxa-12-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),8,10,12,14(19),17-heptaene is CCC=CC(C)(C(C)CC)C1CC=CC2=C1c1nccc3cc4c(c(c13)C2(C)C)OCCO4.
What is the InChIKey of 15-(3,4-dimethyloct-5-en-4-yl)-20,20-dimethyl-3,6-dioxa-12-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),8,10,12,14(19),17-heptaene?
The InChIKey is AEWFHPCVTGDQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO2/c1-7-9-14-30(6,19(3)8-2)22-12-10-11-21-25(22)27-24-20(13-15-31-27)18-23-28(33-17-16-32-23)26(24)29(21,4)5/h9-11,13-15,18-19,22H,7-8,12,16-17H2,1-6H3.
What are the key properties of 15-(3,4-dimethyloct-5-en-4-yl)-20,20-dimethyl-3,6-dioxa-12-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),8,10,12,14(19),17-heptaene?
15-(3,4-dimethyloct-5-en-4-yl)-20,20-dimethyl-3,6-dioxa-12-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),8,10,12,14(19),17-heptaene has a molecular weight of 443.63 g/mol, XLogP of 7.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(3,4-dimethyloct-5-en-4-yl)-20,20-dimethyl-3,6-dioxa-12-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),8,10,12,14(19),17-heptaene is sourced from PubChem (CID 144941608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).