N-(pyridin-2-ylmethyl)-1-[4-[[(13E)-4,10,17-triazabicyclo[13.3.1]nonadeca-13,15,17-trien-7-yl]methyl]phenyl]methanamine

C30H41N5 — CID 71618224

IUPACN-(pyridin-2-ylmethyl)-1-[4-[[(13E)-4,10,17-triazabicyclo[13.3.1]nonadeca-13,15,17-trien-7-yl]methyl]phenyl]methanamine
SMILESC1=NC=C2/C=C\CCNCCC(Cc3ccc(CNCc4ccccn4)cc3)CCNCCC1C2
InChIInChI=1S/C30H41N5/c1-3-14-31-16-11-26(12-17-32-18-13-29-20-28(5-1)22-33-23-29)19-25-7-9-27(10-8-25)21-34-24-30-6-2-4-15-35-30/h1-2,4-10,15,22-23,26,29,31-32,34H,3,11-14,16-21,24H2/b5-1-
InChIKeyKXZLZCHACMKQAT-KTAJNNJTSA-N
MW471.69 g/mol
LogP4.81
Rot. Bonds6

About N-(pyridin-2-ylmethyl)-1-[4-[[(13E)-4,10,17-triazabicyclo[13.3.1]nonadeca-13,15,17-trien-7-yl]methyl]phenyl]methanamine

N-(pyridin-2-ylmethyl)-1-[4-[[(13E)-4,10,17-triazabicyclo[13.3.1]nonadeca-13,15,17-trien-7-yl]methyl]phenyl]methanamine (PubChem CID 71618224) has the molecular formula C30H41N5 and a molecular weight of 471.69 g/mol. Its IUPAC name is N-(pyridin-2-ylmethyl)-1-[4-[[(13E)-4,10,17-triazabicyclo[13.3.1]nonadeca-13,15,17-trien-7-yl]methyl]phenyl]methanamine.

Molecular Properties

Compound NameN-(pyridin-2-ylmethyl)-1-[4-[[(13E)-4,10,17-triazabicyclo[13.3.1]nonadeca-13,15,17-trien-7-yl]methyl]phenyl]methanamine
PubChem CID71618224
Molecular FormulaC30H41N5
Molecular Weight471.69 g/mol
Exact Mass471.34
IUPAC NameN-(pyridin-2-ylmethyl)-1-[4-[[(13E)-4,10,17-triazabicyclo[13.3.1]nonadeca-13,15,17-trien-7-yl]methyl]phenyl]methanamine
SMILESC1=NC=C2/C=C\CCNCCC(Cc3ccc(CNCc4ccccn4)cc3)CCNCCC1C2
InChIInChI=1S/C30H41N5/c1-3-14-31-16-11-26(12-17-32-18-13-29-20-28(5-1)22-33-23-29)19-25-7-9-27(10-8-25)21-34-24-30-6-2-4-15-35-30/h1-2,4-10,15,22-23,26,29,31-32,34H,3,11-14,16-21,24H2/b5-1-
InChIKeyKXZLZCHACMKQAT-KTAJNNJTSA-N
XLogP4.81
TPSA61.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.69
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-(pyridin-2-ylmethyl)-1-[4-[[(13E)-4,10,17-triazabicyclo[13.3.1]nonadeca-13,15,17-trien-7-yl]methyl]phenyl]methanamine with MolForge

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Related Compounds

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
trans-(1S,2S)-2-N-(pyridin-2-ylmethyl)-1-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]cyclohexane-1,2-diamine
CID 59989995
azane;methane;[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methanamine
CID 158212763
1-(4-methylphenyl)-N-(pyridin-2-ylmethyl)methanamine;hydrochloride
CID 44782427
2-(pyrrolidin-3-ylmethyl)pyridine;hydrochloride
CID 86262770
zinc;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;dihydrochloride
CID 73345757
1-[4-(methoxymethyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine
CID 60751892
N-benzyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 90740224
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
N-benzyl-N-(cyclopropylmethyl)-4-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide
CID 59826139
2-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]acetic acid
CID 103235916
1-[4-(piperidin-1-ylmethyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine
CID 83962786

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-2-ylmethyl)-1-[4-[[(13E)-4,10,17-triazabicyclo[13.3.1]nonadeca-13,15,17-trien-7-yl]methyl]phenyl]methanamine?
The IUPAC name of 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) is N-(pyridin-2-ylmethyl)-1-[4-[[(13E)-4,10,17-triazabicyclo[13.3.1]nonadeca-13,15,17-trien-7-yl]methyl]phenyl]methanamine.
What is the SMILES notation for N-(pyridin-2-ylmethyl)-1-[4-[[(13E)-4,10,17-triazabicyclo[13.3.1]nonadeca-13,15,17-trien-7-yl]methyl]phenyl]methanamine?
The canonical SMILES for N-(pyridin-2-ylmethyl)-1-[4-[[(13E)-4,10,17-triazabicyclo[13.3.1]nonadeca-13,15,17-trien-7-yl]methyl]phenyl]methanamine is C1=NC=C2/C=C\CCNCCC(Cc3ccc(CNCc4ccccn4)cc3)CCNCCC1C2.
What is the InChIKey of N-(pyridin-2-ylmethyl)-1-[4-[[(13E)-4,10,17-triazabicyclo[13.3.1]nonadeca-13,15,17-trien-7-yl]methyl]phenyl]methanamine?
The InChIKey is KXZLZCHACMKQAT-KTAJNNJTSA-N. The full InChI is InChI=1S/C30H41N5/c1-3-14-31-16-11-26(12-17-32-18-13-29-20-28(5-1)22-33-23-29)19-25-7-9-27(10-8-25)21-34-24-30-6-2-4-15-35-30/h1-2,4-10,15,22-23,26,29,31-32,34H,3,11-14,16-21,24H2/b5-1-.
What are the key properties of N-(pyridin-2-ylmethyl)-1-[4-[[(13E)-4,10,17-triazabicyclo[13.3.1]nonadeca-13,15,17-trien-7-yl]methyl]phenyl]methanamine?
N-(pyridin-2-ylmethyl)-1-[4-[[(13E)-4,10,17-triazabicyclo[13.3.1]nonadeca-13,15,17-trien-7-yl]methyl]phenyl]methanamine has a molecular weight of 471.69 g/mol, XLogP of 4.81, 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-[[(13E)-4,10,17-triazabicyclo[13.3.1]nonadeca-13,15,17-trien-7-yl]methyl]phenyl]methanamine is sourced from PubChem (CID 71618224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).