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

C27H36N6 — CID 45486368

IUPACN-(pyridin-2-ylmethyl)-1-[4-(4,7,10,15-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methanamine
SMILESc1ccc(CNCc2ccc(CN3CCNCCc4cncc(c4)CCNCC3)cc2)nc1
InChIInChI=1S/C27H36N6/c1-2-10-32-27(3-1)21-31-18-23-4-6-24(7-5-23)22-33-15-13-28-11-8-25-17-26(20-30-19-25)9-12-29-14-16-33/h1-7,10,17,19-20,28-29,31H,8-9,11-16,18,21-22H2
InChIKeyPFSXVKFIGWIZFZ-UHFFFAOYSA-N
MW444.63 g/mol
LogP2.55
Rot. Bonds6

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

N-(pyridin-2-ylmethyl)-1-[4-(4,7,10,15-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methanamine (PubChem CID 45486368) has the molecular formula C27H36N6 and a molecular weight of 444.63 g/mol. Its IUPAC name is N-(pyridin-2-ylmethyl)-1-[4-(4,7,10,15-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methanamine.

Molecular Properties

Compound NameN-(pyridin-2-ylmethyl)-1-[4-(4,7,10,15-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methanamine
PubChem CID45486368
Molecular FormulaC27H36N6
Molecular Weight444.63 g/mol
Exact Mass444.30
IUPAC NameN-(pyridin-2-ylmethyl)-1-[4-(4,7,10,15-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methanamine
SMILESc1ccc(CNCc2ccc(CN3CCNCCc4cncc(c4)CCNCC3)cc2)nc1
InChIInChI=1S/C27H36N6/c1-2-10-32-27(3-1)21-31-18-23-4-6-24(7-5-23)22-33-15-13-28-11-8-25-17-26(20-30-19-25)9-12-29-14-16-33/h1-7,10,17,19-20,28-29,31H,8-9,11-16,18,21-22H2
InChIKeyPFSXVKFIGWIZFZ-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-(4,7,10,15-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methanamine with MolForge

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Related Compounds

1-[4-(piperidin-1-ylmethyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine
CID 83962786
1-[4-(1-oxa-5,8,11-triazacyclotetradec-8-ylmethyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine;N-(pyridin-2-ylmethyl)-1-[4-(4,10,17-triazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methanamine
CID 145418380
piperazine;1-(pyridin-2-ylmethyl)piperazine
CID 174820345
methanamine;1-(pyridin-2-ylmethyl)piperazine
CID 142253020
ethane;1-(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane
CID 171786933
N-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]methanamine
CID 55684128
1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-(pyrazin-2-ylmethyl)methanamine
CID 112722216
N-(piperazin-1-ylmethyl)-2-pyridin-2-ylethanamine
CID 115230160
1-(4-methylphenyl)-N-(pyridin-2-ylmethyl)methanamine;hydrochloride
CID 44782427
azane;methane;[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methanamine
CID 158212763
1-(pyridin-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)
CID 22648051
N-[[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]methyl]ethanamine
CID 174676265

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-2-ylmethyl)-1-[4-(4,7,10,15-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methanamine?
The IUPAC name of N-(pyridin-2-ylmethyl)-1-[4-(4,7,10,15-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methanamine (CID 45486368) is N-(pyridin-2-ylmethyl)-1-[4-(4,7,10,15-tetrazabicyclo[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-(4,7,10,15-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methanamine?
The canonical SMILES for N-(pyridin-2-ylmethyl)-1-[4-(4,7,10,15-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methanamine is c1ccc(CNCc2ccc(CN3CCNCCc4cncc(c4)CCNCC3)cc2)nc1.
What is the InChIKey of N-(pyridin-2-ylmethyl)-1-[4-(4,7,10,15-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methanamine?
The InChIKey is PFSXVKFIGWIZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6/c1-2-10-32-27(3-1)21-31-18-23-4-6-24(7-5-23)22-33-15-13-28-11-8-25-17-26(20-30-19-25)9-12-29-14-16-33/h1-7,10,17,19-20,28-29,31H,8-9,11-16,18,21-22H2.
What are the key properties of N-(pyridin-2-ylmethyl)-1-[4-(4,7,10,15-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methanamine?
N-(pyridin-2-ylmethyl)-1-[4-(4,7,10,15-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-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-(4,7,10,15-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methanamine is sourced from PubChem (CID 45486368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).