N-ethyl-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide

C25H27N5O — CID 58266536

IUPACN-ethyl-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide
SMILESCCNC(=O)c1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCCC4)cc3)cc12
InChIInChI=1S/C25H27N5O/c1-2-26-25(31)22-13-20-21-12-19(14-28-24(21)29-23(20)15-27-22)18-8-6-17(7-9-18)16-30-10-4-3-5-11-30/h6-9,12-15H,2-5,10-11,16H2,1H3,(H,26,31)(H,28,29)
InChIKeyYKQWVJVJXZIDGO-UHFFFAOYSA-N
MW413.53 g/mol
LogP4.51
Rot. Bonds5

About N-ethyl-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide

N-ethyl-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide (PubChem CID 58266536) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is N-ethyl-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide.

Molecular Properties

Compound NameN-ethyl-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide
PubChem CID58266536
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC NameN-ethyl-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide
SMILESCCNC(=O)c1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCCC4)cc3)cc12
InChIInChI=1S/C25H27N5O/c1-2-26-25(31)22-13-20-21-12-19(14-28-24(21)29-23(20)15-27-22)18-8-6-17(7-9-18)16-30-10-4-3-5-11-30/h6-9,12-15H,2-5,10-11,16H2,1H3,(H,26,31)(H,28,29)
InChIKeyYKQWVJVJXZIDGO-UHFFFAOYSA-N
XLogP4.51
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-ethyl-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide?
The IUPAC name of N-ethyl-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide (CID 58266536) is N-ethyl-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide.
What is the SMILES notation for N-ethyl-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide?
The canonical SMILES for N-ethyl-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide is CCNC(=O)c1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCCC4)cc3)cc12.
What is the InChIKey of N-ethyl-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide?
The InChIKey is YKQWVJVJXZIDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O/c1-2-26-25(31)22-13-20-21-12-19(14-28-24(21)29-23(20)15-27-22)18-8-6-17(7-9-18)16-30-10-4-3-5-11-30/h6-9,12-15H,2-5,10-11,16H2,1H3,(H,26,31)(H,28,29).
What are the key properties of N-ethyl-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide?
N-ethyl-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide has a molecular weight of 413.53 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxamide is sourced from PubChem (CID 58266536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).