N-(pyridin-2-ylmethyl)-1-[4-(4,7,10,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-4-ylmethyl)phenyl]methanamine

C27H36N6 — CID 503781

IUPACN-(pyridin-2-ylmethyl)-1-[4-(4,7,10,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-4-ylmethyl)phenyl]methanamine
SMILESc1ccc(CNCc2ccc(CN3CCNCCNCCc4cccc(n4)CC3)cc2)nc1
InChIInChI=1S/C27H36N6/c1-2-13-31-27(4-1)21-30-20-23-7-9-24(10-8-23)22-33-18-12-26-6-3-5-25(32-26)11-14-28-15-16-29-17-19-33/h1-10,13,28-30H,11-12,14-22H2
InChIKeyJNHUKKWCWSUTLU-UHFFFAOYSA-N
MW444.63 g/mol
LogP2.55
Rot. Bonds6

About N-(pyridin-2-ylmethyl)-1-[4-(4,7,10,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-4-ylmethyl)phenyl]methanamine

N-(pyridin-2-ylmethyl)-1-[4-(4,7,10,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-4-ylmethyl)phenyl]methanamine (PubChem CID 503781) has the molecular formula C27H36N6 and a molecular weight of 444.63 g/mol. Its IUPAC name is N-(pyridin-2-ylmethyl)-1-[4-(4,7,10,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-4-ylmethyl)phenyl]methanamine.

Molecular Properties

Compound NameN-(pyridin-2-ylmethyl)-1-[4-(4,7,10,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-4-ylmethyl)phenyl]methanamine
PubChem CID503781
Molecular FormulaC27H36N6
Molecular Weight444.63 g/mol
Exact Mass444.30
IUPAC NameN-(pyridin-2-ylmethyl)-1-[4-(4,7,10,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-4-ylmethyl)phenyl]methanamine
SMILESc1ccc(CNCc2ccc(CN3CCNCCNCCc4cccc(n4)CC3)cc2)nc1
InChIInChI=1S/C27H36N6/c1-2-13-31-27(4-1)21-30-20-23-7-9-24(10-8-23)22-33-18-12-26-6-3-5-25(32-26)11-14-28-15-16-29-17-19-33/h1-10,13,28-30H,11-12,14-22H2
InChIKeyJNHUKKWCWSUTLU-UHFFFAOYSA-N
XLogP2.55
TPSA65.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.63
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-(pyridin-2-ylmethyl)-1-[4-(4,7,10,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-4-ylmethyl)phenyl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(pyridin-2-ylmethyl)-1-[4-(4,7,10,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-4-ylmethyl)phenyl]methanamine?
The IUPAC name of N-(pyridin-2-ylmethyl)-1-[4-(4,7,10,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-4-ylmethyl)phenyl]methanamine (CID 503781) is N-(pyridin-2-ylmethyl)-1-[4-(4,7,10,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-4-ylmethyl)phenyl]methanamine.
What is the SMILES notation for N-(pyridin-2-ylmethyl)-1-[4-(4,7,10,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-4-ylmethyl)phenyl]methanamine?
The canonical SMILES for N-(pyridin-2-ylmethyl)-1-[4-(4,7,10,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-4-ylmethyl)phenyl]methanamine is c1ccc(CNCc2ccc(CN3CCNCCNCCc4cccc(n4)CC3)cc2)nc1.
What is the InChIKey of N-(pyridin-2-ylmethyl)-1-[4-(4,7,10,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-4-ylmethyl)phenyl]methanamine?
The InChIKey is JNHUKKWCWSUTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6/c1-2-13-31-27(4-1)21-30-20-23-7-9-24(10-8-23)22-33-18-12-26-6-3-5-25(32-26)11-14-28-15-16-29-17-19-33/h1-10,13,28-30H,11-12,14-22H2.
What are the key properties of N-(pyridin-2-ylmethyl)-1-[4-(4,7,10,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-4-ylmethyl)phenyl]methanamine?
N-(pyridin-2-ylmethyl)-1-[4-(4,7,10,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-4-ylmethyl)phenyl]methanamine has a molecular weight of 444.63 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-2-ylmethyl)-1-[4-(4,7,10,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-4-ylmethyl)phenyl]methanamine is sourced from PubChem (CID 503781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).