12-[3,5-diethyl-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine

C26H31N5 — CID 70942293

IUPAC12-[3,5-diethyl-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
SMILESCCc1cc(-c2cnc3[nH]c4cnc(N)cc4c3c2)cc(CC)c1CN1CCCCC1
InChIInChI=1S/C26H31N5/c1-3-17-10-19(11-18(4-2)23(17)16-31-8-6-5-7-9-31)20-12-22-21-13-25(27)28-15-24(21)30-26(22)29-14-20/h10-15H,3-9,16H2,1-2H3,(H2,27,28)(H,29,30)
InChIKeyLZZFCWDEIQWYNR-UHFFFAOYSA-N
MW413.57 g/mol
LogP5.47
Rot. Bonds5

About 12-[3,5-diethyl-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine

12-[3,5-diethyl-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine (PubChem CID 70942293) has the molecular formula C26H31N5 and a molecular weight of 413.57 g/mol. Its IUPAC name is 12-[3,5-diethyl-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine.

Molecular Properties

Compound Name12-[3,5-diethyl-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
PubChem CID70942293
Molecular FormulaC26H31N5
Molecular Weight413.57 g/mol
Exact Mass413.26
IUPAC Name12-[3,5-diethyl-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
SMILESCCc1cc(-c2cnc3[nH]c4cnc(N)cc4c3c2)cc(CC)c1CN1CCCCC1
InChIInChI=1S/C26H31N5/c1-3-17-10-19(11-18(4-2)23(17)16-31-8-6-5-7-9-31)20-12-22-21-13-25(27)28-15-24(21)30-26(22)29-14-20/h10-15H,3-9,16H2,1-2H3,(H2,27,28)(H,29,30)
InChIKeyLZZFCWDEIQWYNR-UHFFFAOYSA-N
XLogP5.47
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.57
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 12-[3,5-diethyl-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[3,5-diethyl-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine?
The IUPAC name of 12-[3,5-diethyl-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine (CID 70942293) is 12-[3,5-diethyl-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine.
What is the SMILES notation for 12-[3,5-diethyl-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine?
The canonical SMILES for 12-[3,5-diethyl-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine is CCc1cc(-c2cnc3[nH]c4cnc(N)cc4c3c2)cc(CC)c1CN1CCCCC1.
What is the InChIKey of 12-[3,5-diethyl-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine?
The InChIKey is LZZFCWDEIQWYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5/c1-3-17-10-19(11-18(4-2)23(17)16-31-8-6-5-7-9-31)20-12-22-21-13-25(27)28-15-24(21)30-26(22)29-14-20/h10-15H,3-9,16H2,1-2H3,(H2,27,28)(H,29,30).
What are the key properties of 12-[3,5-diethyl-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine?
12-[3,5-diethyl-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine has a molecular weight of 413.57 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3,5-diethyl-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine is sourced from PubChem (CID 70942293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).