10,10-dimethyl-5-[(E)-prop-1-enyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ol

C20H25NO2 — CID 134593491

IUPAC10,10-dimethyl-5-[(E)-prop-1-enyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ol
SMILESC/C=C/C1=Cc2cc3c4c(c2OC1O)CCCN4CCC3(C)C
InChIInChI=1S/C20H25NO2/c1-4-6-13-11-14-12-16-17-15(18(14)23-19(13)22)7-5-9-21(17)10-8-20(16,2)3/h4,6,11-12,19,22H,5,7-10H2,1-3H3/b6-4+
InChIKeyFVFUHFVUXCPWKR-GQCTYLIASA-N
MW311.43 g/mol
LogP3.79
Rot. Bonds1

About 10,10-dimethyl-5-[(E)-prop-1-enyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ol

10,10-dimethyl-5-[(E)-prop-1-enyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ol (PubChem CID 134593491) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 10,10-dimethyl-5-[(E)-prop-1-enyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ol.

Molecular Properties

Compound Name10,10-dimethyl-5-[(E)-prop-1-enyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ol
PubChem CID134593491
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name10,10-dimethyl-5-[(E)-prop-1-enyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ol
SMILESC/C=C/C1=Cc2cc3c4c(c2OC1O)CCCN4CCC3(C)C
InChIInChI=1S/C20H25NO2/c1-4-6-13-11-14-12-16-17-15(18(14)23-19(13)22)7-5-9-21(17)10-8-20(16,2)3/h4,6,11-12,19,22H,5,7-10H2,1-3H3/b6-4+
InChIKeyFVFUHFVUXCPWKR-GQCTYLIASA-N
XLogP3.79
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Analyze 10,10-dimethyl-5-[(E)-prop-1-enyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-5-[(E)-prop-1-enyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ol?
The IUPAC name of 10,10-dimethyl-5-[(E)-prop-1-enyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ol (CID 134593491) is 10,10-dimethyl-5-[(E)-prop-1-enyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ol.
What is the SMILES notation for 10,10-dimethyl-5-[(E)-prop-1-enyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ol?
The canonical SMILES for 10,10-dimethyl-5-[(E)-prop-1-enyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ol is C/C=C/C1=Cc2cc3c4c(c2OC1O)CCCN4CCC3(C)C.
What is the InChIKey of 10,10-dimethyl-5-[(E)-prop-1-enyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ol?
The InChIKey is FVFUHFVUXCPWKR-GQCTYLIASA-N. The full InChI is InChI=1S/C20H25NO2/c1-4-6-13-11-14-12-16-17-15(18(14)23-19(13)22)7-5-9-21(17)10-8-20(16,2)3/h4,6,11-12,19,22H,5,7-10H2,1-3H3/b6-4+.
What are the key properties of 10,10-dimethyl-5-[(E)-prop-1-enyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ol?
10,10-dimethyl-5-[(E)-prop-1-enyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ol has a molecular weight of 311.43 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dimethyl-5-[(E)-prop-1-enyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ol is sourced from PubChem (CID 134593491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).