2-[4-(9-cyclopentylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-N,N-diethylethanamine

C28H35N3 — CID 142007208

IUPAC2-[4-(9-cyclopentylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-N,N-diethylethanamine
SMILESCCN(CC)CCc1ccc(-c2[nH]c3cccc4c3c2CCNC4=C2CCCC2)cc1
InChIInChI=1S/C28H35N3/c1-3-31(4-2)19-17-20-12-14-22(15-13-20)28-24-16-18-29-27(21-8-5-6-9-21)23-10-7-11-25(30-28)26(23)24/h7,10-15,29-30H,3-6,8-9,16-19H2,1-2H3
InChIKeyCPILCAUGSQHBBI-UHFFFAOYSA-N
MW413.61 g/mol
LogP6.15
Rot. Bonds6

About 2-[4-(9-cyclopentylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-N,N-diethylethanamine

2-[4-(9-cyclopentylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-N,N-diethylethanamine (PubChem CID 142007208) has the molecular formula C28H35N3 and a molecular weight of 413.61 g/mol. Its IUPAC name is 2-[4-(9-cyclopentylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[4-(9-cyclopentylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-N,N-diethylethanamine
PubChem CID142007208
Molecular FormulaC28H35N3
Molecular Weight413.61 g/mol
Exact Mass413.28
IUPAC Name2-[4-(9-cyclopentylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-N,N-diethylethanamine
SMILESCCN(CC)CCc1ccc(-c2[nH]c3cccc4c3c2CCNC4=C2CCCC2)cc1
InChIInChI=1S/C28H35N3/c1-3-31(4-2)19-17-20-12-14-22(15-13-20)28-24-16-18-29-27(21-8-5-6-9-21)23-10-7-11-25(30-28)26(23)24/h7,10-15,29-30H,3-6,8-9,16-19H2,1-2H3
InChIKeyCPILCAUGSQHBBI-UHFFFAOYSA-N
XLogP6.15
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.61
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[4-(9-cyclopentylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-N,N-diethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(9-cyclopentylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-N,N-diethylethanamine?
The IUPAC name of 2-[4-(9-cyclopentylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-N,N-diethylethanamine (CID 142007208) is 2-[4-(9-cyclopentylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-N,N-diethylethanamine.
What is the SMILES notation for 2-[4-(9-cyclopentylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-N,N-diethylethanamine?
The canonical SMILES for 2-[4-(9-cyclopentylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-N,N-diethylethanamine is CCN(CC)CCc1ccc(-c2[nH]c3cccc4c3c2CCNC4=C2CCCC2)cc1.
What is the InChIKey of 2-[4-(9-cyclopentylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-N,N-diethylethanamine?
The InChIKey is CPILCAUGSQHBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3/c1-3-31(4-2)19-17-20-12-14-22(15-13-20)28-24-16-18-29-27(21-8-5-6-9-21)23-10-7-11-25(30-28)26(23)24/h7,10-15,29-30H,3-6,8-9,16-19H2,1-2H3.
What are the key properties of 2-[4-(9-cyclopentylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-N,N-diethylethanamine?
2-[4-(9-cyclopentylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-N,N-diethylethanamine has a molecular weight of 413.61 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9-cyclopentylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-N,N-diethylethanamine is sourced from PubChem (CID 142007208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).