12-(3,4-dihydro-2H-pyrrol-2-yl)-4,7,7-trimethyl-11-propyl-8-oxa-10-azatricyclo[7.4.0.02,6]trideca-1(9),3,11-trien-13-one

C21H28N2O2 — CID 169127135

IUPAC12-(3,4-dihydro-2H-pyrrol-2-yl)-4,7,7-trimethyl-11-propyl-8-oxa-10-azatricyclo[7.4.0.02,6]trideca-1(9),3,11-trien-13-one
SMILESCCCc1[nH]c2c(c(=O)c1C1CCC=N1)C1C=C(C)CC1C(C)(C)O2
InChIInChI=1S/C21H28N2O2/c1-5-7-16-18(15-8-6-9-22-15)19(24)17-13-10-12(2)11-14(13)21(3,4)25-20(17)23-16/h9-10,13-15H,5-8,11H2,1-4H3,(H,23,24)
InChIKeyPVBSHHOYNIOWTQ-UHFFFAOYSA-N
MW340.47 g/mol
LogP4.45
Rot. Bonds3

About 12-(3,4-dihydro-2H-pyrrol-2-yl)-4,7,7-trimethyl-11-propyl-8-oxa-10-azatricyclo[7.4.0.02,6]trideca-1(9),3,11-trien-13-one

12-(3,4-dihydro-2H-pyrrol-2-yl)-4,7,7-trimethyl-11-propyl-8-oxa-10-azatricyclo[7.4.0.02,6]trideca-1(9),3,11-trien-13-one (PubChem CID 169127135) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 12-(3,4-dihydro-2H-pyrrol-2-yl)-4,7,7-trimethyl-11-propyl-8-oxa-10-azatricyclo[7.4.0.02,6]trideca-1(9),3,11-trien-13-one.

Molecular Properties

Compound Name12-(3,4-dihydro-2H-pyrrol-2-yl)-4,7,7-trimethyl-11-propyl-8-oxa-10-azatricyclo[7.4.0.02,6]trideca-1(9),3,11-trien-13-one
PubChem CID169127135
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name12-(3,4-dihydro-2H-pyrrol-2-yl)-4,7,7-trimethyl-11-propyl-8-oxa-10-azatricyclo[7.4.0.02,6]trideca-1(9),3,11-trien-13-one
SMILESCCCc1[nH]c2c(c(=O)c1C1CCC=N1)C1C=C(C)CC1C(C)(C)O2
InChIInChI=1S/C21H28N2O2/c1-5-7-16-18(15-8-6-9-22-15)19(24)17-13-10-12(2)11-14(13)21(3,4)25-20(17)23-16/h9-10,13-15H,5-8,11H2,1-4H3,(H,23,24)
InChIKeyPVBSHHOYNIOWTQ-UHFFFAOYSA-N
XLogP4.45
TPSA54.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 12-(3,4-dihydro-2H-pyrrol-2-yl)-4,7,7-trimethyl-11-propyl-8-oxa-10-azatricyclo[7.4.0.02,6]trideca-1(9),3,11-trien-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(3,4-dihydro-2H-pyrrol-2-yl)-4,7,7-trimethyl-11-propyl-8-oxa-10-azatricyclo[7.4.0.02,6]trideca-1(9),3,11-trien-13-one?
The IUPAC name of 12-(3,4-dihydro-2H-pyrrol-2-yl)-4,7,7-trimethyl-11-propyl-8-oxa-10-azatricyclo[7.4.0.02,6]trideca-1(9),3,11-trien-13-one (CID 169127135) is 12-(3,4-dihydro-2H-pyrrol-2-yl)-4,7,7-trimethyl-11-propyl-8-oxa-10-azatricyclo[7.4.0.02,6]trideca-1(9),3,11-trien-13-one.
What is the SMILES notation for 12-(3,4-dihydro-2H-pyrrol-2-yl)-4,7,7-trimethyl-11-propyl-8-oxa-10-azatricyclo[7.4.0.02,6]trideca-1(9),3,11-trien-13-one?
The canonical SMILES for 12-(3,4-dihydro-2H-pyrrol-2-yl)-4,7,7-trimethyl-11-propyl-8-oxa-10-azatricyclo[7.4.0.02,6]trideca-1(9),3,11-trien-13-one is CCCc1[nH]c2c(c(=O)c1C1CCC=N1)C1C=C(C)CC1C(C)(C)O2.
What is the InChIKey of 12-(3,4-dihydro-2H-pyrrol-2-yl)-4,7,7-trimethyl-11-propyl-8-oxa-10-azatricyclo[7.4.0.02,6]trideca-1(9),3,11-trien-13-one?
The InChIKey is PVBSHHOYNIOWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-5-7-16-18(15-8-6-9-22-15)19(24)17-13-10-12(2)11-14(13)21(3,4)25-20(17)23-16/h9-10,13-15H,5-8,11H2,1-4H3,(H,23,24).
What are the key properties of 12-(3,4-dihydro-2H-pyrrol-2-yl)-4,7,7-trimethyl-11-propyl-8-oxa-10-azatricyclo[7.4.0.02,6]trideca-1(9),3,11-trien-13-one?
12-(3,4-dihydro-2H-pyrrol-2-yl)-4,7,7-trimethyl-11-propyl-8-oxa-10-azatricyclo[7.4.0.02,6]trideca-1(9),3,11-trien-13-one has a molecular weight of 340.47 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3,4-dihydro-2H-pyrrol-2-yl)-4,7,7-trimethyl-11-propyl-8-oxa-10-azatricyclo[7.4.0.02,6]trideca-1(9),3,11-trien-13-one is sourced from PubChem (CID 169127135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).