N-(pyridin-2-ylmethyl)-1-[4-(4,7,10-triazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methanamine

C28H37N5 — CID 503779

IUPACN-(pyridin-2-ylmethyl)-1-[4-(4,7,10-triazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methanamine
SMILESc1ccc(CNCc2ccc(CN3CCNCCc4cccc(c4)CCNCC3)cc2)nc1
InChIInChI=1S/C28H37N5/c1-2-13-32-28(6-1)22-31-21-26-7-9-27(10-8-26)23-33-18-16-29-14-11-24-4-3-5-25(20-24)12-15-30-17-19-33/h1-10,13,20,29-31H,11-12,14-19,21-23H2
InChIKeyGWOIPJCJTOGWCG-UHFFFAOYSA-N
MW443.64 g/mol
LogP3.15
Rot. Bonds6

About N-(pyridin-2-ylmethyl)-1-[4-(4,7,10-triazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methanamine

N-(pyridin-2-ylmethyl)-1-[4-(4,7,10-triazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methanamine (PubChem CID 503779) has the molecular formula C28H37N5 and a molecular weight of 443.64 g/mol. Its IUPAC name is N-(pyridin-2-ylmethyl)-1-[4-(4,7,10-triazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methanamine.

Molecular Properties

Compound NameN-(pyridin-2-ylmethyl)-1-[4-(4,7,10-triazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methanamine
PubChem CID503779
Molecular FormulaC28H37N5
Molecular Weight443.64 g/mol
Exact Mass443.30
IUPAC NameN-(pyridin-2-ylmethyl)-1-[4-(4,7,10-triazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methanamine
SMILESc1ccc(CNCc2ccc(CN3CCNCCc4cccc(c4)CCNCC3)cc2)nc1
InChIInChI=1S/C28H37N5/c1-2-13-32-28(6-1)22-31-21-26-7-9-27(10-8-26)23-33-18-16-29-14-11-24-4-3-5-25(20-24)12-15-30-17-19-33/h1-10,13,20,29-31H,11-12,14-19,21-23H2
InChIKeyGWOIPJCJTOGWCG-UHFFFAOYSA-N
XLogP3.15
TPSA52.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.64
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(pyridin-2-ylmethyl)-1-[4-(4,7,10-triazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methanamine?
The IUPAC name of N-(pyridin-2-ylmethyl)-1-[4-(4,7,10-triazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methanamine (CID 503779) is N-(pyridin-2-ylmethyl)-1-[4-(4,7,10-triazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methanamine.
What is the SMILES notation for N-(pyridin-2-ylmethyl)-1-[4-(4,7,10-triazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methanamine?
The canonical SMILES for N-(pyridin-2-ylmethyl)-1-[4-(4,7,10-triazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methanamine is c1ccc(CNCc2ccc(CN3CCNCCc4cccc(c4)CCNCC3)cc2)nc1.
What is the InChIKey of N-(pyridin-2-ylmethyl)-1-[4-(4,7,10-triazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methanamine?
The InChIKey is GWOIPJCJTOGWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5/c1-2-13-32-28(6-1)22-31-21-26-7-9-27(10-8-26)23-33-18-16-29-14-11-24-4-3-5-25(20-24)12-15-30-17-19-33/h1-10,13,20,29-31H,11-12,14-19,21-23H2.
What are the key properties of N-(pyridin-2-ylmethyl)-1-[4-(4,7,10-triazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methanamine?
N-(pyridin-2-ylmethyl)-1-[4-(4,7,10-triazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methanamine has a molecular weight of 443.64 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-2-ylmethyl)-1-[4-(4,7,10-triazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methanamine is sourced from PubChem (CID 503779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).