N'-(pyridin-4-ylmethyl)-N-[2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethyl]propane-1,3-diamine

C22H35N7 — CID 170362720

IUPACN'-(pyridin-4-ylmethyl)-N-[2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethyl]propane-1,3-diamine
SMILESc1cc2nc(c1)CNCCN(CCNCCCNCc1ccncc1)CCNC2
InChIInChI=1S/C22H35N7/c1-3-21-18-26-12-15-29(16-13-27-19-22(4-1)28-21)14-11-23-7-2-8-25-17-20-5-9-24-10-6-20/h1,3-6,9-10,23,25-27H,2,7-8,11-19H2
InChIKeyWGBPRCMZKAUIHZ-UHFFFAOYSA-N
MW397.57 g/mol
LogP0.74
Rot. Bonds9

About N'-(pyridin-4-ylmethyl)-N-[2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethyl]propane-1,3-diamine

N'-(pyridin-4-ylmethyl)-N-[2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethyl]propane-1,3-diamine (PubChem CID 170362720) has the molecular formula C22H35N7 and a molecular weight of 397.57 g/mol. Its IUPAC name is N'-(pyridin-4-ylmethyl)-N-[2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-(pyridin-4-ylmethyl)-N-[2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethyl]propane-1,3-diamine
PubChem CID170362720
Molecular FormulaC22H35N7
Molecular Weight397.57 g/mol
Exact Mass397.30
IUPAC NameN'-(pyridin-4-ylmethyl)-N-[2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethyl]propane-1,3-diamine
SMILESc1cc2nc(c1)CNCCN(CCNCCCNCc1ccncc1)CCNC2
InChIInChI=1S/C22H35N7/c1-3-21-18-26-12-15-29(16-13-27-19-22(4-1)28-21)14-11-23-7-2-8-25-17-20-5-9-24-10-6-20/h1,3-6,9-10,23,25-27H,2,7-8,11-19H2
InChIKeyWGBPRCMZKAUIHZ-UHFFFAOYSA-N
XLogP0.74
TPSA77.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N'-(pyridin-4-ylmethyl)-N-[2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethyl]propane-1,3-diamine with MolForge

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Related Compounds

iron(2+);N-(quinolin-4-ylmethyl)-2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine
CID 51039853
N-benzyl-2-piperazin-1-ylethanamine
CID 14900561
N-benzyl-2-(1,4-diazepan-1-yl)ethanamine
CID 62833127
6-benzyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene
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N,N'-bis(pyridin-4-ylmethyl)pentane-1,5-diamine
CID 101163000
3-[[4-(3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(22),8,10,12(24),19(23),20-hexaen-3-ylmethyl)phenyl]methyl]-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(22),8,10,12(24),19(23),20-hexaene;octahydrobromide
CID 86751731
3-pyrrolidin-1-yl-N-[[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl]propan-1-amine
CID 24899287
6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene;molecular hydrogen
CID 142978119
N'-(naphthalen-1-ylmethyl)-N-(4-piperazin-1-ylbutyl)butane-1,4-diamine;hydrochloride
CID 45263554
4-piperazin-1-yl-N-(2-pyridin-3-ylethyl)butan-1-amine
CID 115240414
3-(aziridin-1-yl)-N-(2-piperazin-1-ylethyl)propan-1-amine
CID 544912
1-(5-pyridin-4-ylpentyl)-1,4-diazepane
CID 18958792

Frequently Asked Questions

What is the IUPAC name of N'-(pyridin-4-ylmethyl)-N-[2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethyl]propane-1,3-diamine?
The IUPAC name of N'-(pyridin-4-ylmethyl)-N-[2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethyl]propane-1,3-diamine (CID 170362720) is N'-(pyridin-4-ylmethyl)-N-[2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethyl]propane-1,3-diamine.
What is the SMILES notation for N'-(pyridin-4-ylmethyl)-N-[2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethyl]propane-1,3-diamine?
The canonical SMILES for N'-(pyridin-4-ylmethyl)-N-[2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethyl]propane-1,3-diamine is c1cc2nc(c1)CNCCN(CCNCCCNCc1ccncc1)CCNC2.
What is the InChIKey of N'-(pyridin-4-ylmethyl)-N-[2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethyl]propane-1,3-diamine?
The InChIKey is WGBPRCMZKAUIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N7/c1-3-21-18-26-12-15-29(16-13-27-19-22(4-1)28-21)14-11-23-7-2-8-25-17-20-5-9-24-10-6-20/h1,3-6,9-10,23,25-27H,2,7-8,11-19H2.
What are the key properties of N'-(pyridin-4-ylmethyl)-N-[2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethyl]propane-1,3-diamine?
N'-(pyridin-4-ylmethyl)-N-[2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethyl]propane-1,3-diamine has a molecular weight of 397.57 g/mol, XLogP of 0.74, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(pyridin-4-ylmethyl)-N-[2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethyl]propane-1,3-diamine is sourced from PubChem (CID 170362720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).