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

C52H74N10O — CID 145418380

IUPAC1-[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
SMILESc1ccc(CNCc2ccc(CC3CCNCCc4cccc(n4)CCNCC3)cc2)nc1.c1ccc(CNCc2ccc(CN3CCNCCCOCCCNCC3)cc2)nc1
InChIInChI=1S/C28H37N5.C24H37N5O/c1-2-15-32-28(4-1)22-31-21-25-9-7-23(8-10-25)20-24-11-16-29-18-13-26-5-3-6-27(33-26)14-19-30-17-12-24;1-2-12-28-24(5-1)20-27-19-22-6-8-23(9-7-22)21-29-15-13-25-10-3-17-30-18-4-11-26-14-16-29/h1-10,15,24,29-31H,11-14,16-22H2;1-2,5-9,12,25-27H,3-4,10-11,13-21H2
InChIKeyAHVVZLVWZKZAQW-UHFFFAOYSA-N
MW855.23 g/mol
LogP5.85
Rot. Bonds12

About 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

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 (PubChem CID 145418380) has the molecular formula C52H74N10O and a molecular weight of 855.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID145418380
Molecular FormulaC52H74N10O
Molecular Weight855.23 g/mol
Exact Mass854.60
IUPAC Name1-[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
SMILESc1ccc(CNCc2ccc(CC3CCNCCc4cccc(n4)CCNCC3)cc2)nc1.c1ccc(CNCc2ccc(CN3CCNCCCOCCCNCC3)cc2)nc1
InChIInChI=1S/C28H37N5.C24H37N5O/c1-2-15-32-28(4-1)22-31-21-25-9-7-23(8-10-25)20-24-11-16-29-18-13-26-5-3-6-27(33-26)14-19-30-17-12-24;1-2-12-28-24(5-1)20-27-19-22-6-8-23(9-7-22)21-29-15-13-25-10-3-17-30-18-4-11-26-14-16-29/h1-10,15,24,29-31H,11-14,16-22H2;1-2,5-9,12,25-27H,3-4,10-11,13-21H2
InChIKeyAHVVZLVWZKZAQW-UHFFFAOYSA-N
XLogP5.85
TPSA123.32 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500855.23
LogP ≤ 55.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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
1-[4-(piperidin-1-ylmethyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine
CID 83962786
N-(pyridin-2-ylmethyl)-1-[4-[[(13E)-4,10,17-triazabicyclo[13.3.1]nonadeca-13,15,17-trien-7-yl]methyl]phenyl]methanamine
CID 71618224
4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine;dihydrochloride
CID 146064794
2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110970419
1-piperidin-4-yl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]methanamine
CID 83962788
piperazine;1-(pyridin-2-ylmethyl)piperazine
CID 174820345
2-[[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methylamino]methyl]aniline;pentahydrobromide
CID 46180178
1-[[4-(oxan-4-yl)phenyl]methyl]piperazine
CID 117405519
ethane;1-(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane
CID 171786933
methanamine;1-(pyridin-2-ylmethyl)piperazine
CID 142253020
trans-(1S,2S)-2-N-(pyridin-2-ylmethyl)-1-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]cyclohexane-1,2-diamine
CID 59989995

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(CNCc2ccc(CC3CCNCCc4cccc(n4)CCNCC3)cc2)nc1.c1ccc(CNCc2ccc(CN3CCNCCCOCCCNCC3)cc2)nc1.
What is the InChIKey of 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?
The InChIKey is AHVVZLVWZKZAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5.C24H37N5O/c1-2-15-32-28(4-1)22-31-21-25-9-7-23(8-10-25)20-24-11-16-29-18-13-26-5-3-6-27(33-26)14-19-30-17-12-24;1-2-12-28-24(5-1)20-27-19-22-6-8-23(9-7-22)21-29-15-13-25-10-3-17-30-18-4-11-26-14-16-29/h1-10,15,24,29-31H,11-14,16-22H2;1-2,5-9,12,25-27H,3-4,10-11,13-21H2.
What are the key properties of 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?
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 has a molecular weight of 855.23 g/mol, XLogP of 5.85, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145418380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).