4-[[1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]aniline

C39H47N9 — CID 118551578

IUPAC4-[[1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]aniline
SMILESNc1ccc(CC2CN(Cc3ccccn3)CCN(Cc3ccccn3)CCN(Cc3ccccn3)CCN2Cc2ccccn2)cc1
InChIInChI=1S/C39H47N9/c40-34-15-13-33(14-16-34)27-39-32-47(30-37-11-3-7-19-43-37)24-23-45(28-35-9-1-5-17-41-35)21-22-46(29-36-10-2-6-18-42-36)25-26-48(39)31-38-12-4-8-20-44-38/h1-20,39H,21-32,40H2
InChIKeySQPDDJMFIOVTRJ-UHFFFAOYSA-N
MW641.87 g/mol
LogP4.78
Rot. Bonds10

About 4-[[1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]aniline

4-[[1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]aniline (PubChem CID 118551578) has the molecular formula C39H47N9 and a molecular weight of 641.87 g/mol. Its IUPAC name is 4-[[1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]aniline
PubChem CID118551578
Molecular FormulaC39H47N9
Molecular Weight641.87 g/mol
Exact Mass641.40
IUPAC Name4-[[1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]aniline
SMILESNc1ccc(CC2CN(Cc3ccccn3)CCN(Cc3ccccn3)CCN(Cc3ccccn3)CCN2Cc2ccccn2)cc1
InChIInChI=1S/C39H47N9/c40-34-15-13-33(14-16-34)27-39-32-47(30-37-11-3-7-19-43-37)24-23-45(28-35-9-1-5-17-41-35)21-22-46(29-36-10-2-6-18-42-36)25-26-48(39)31-38-12-4-8-20-44-38/h1-20,39H,21-32,40H2
InChIKeySQPDDJMFIOVTRJ-UHFFFAOYSA-N
XLogP4.78
TPSA90.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.87
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[[1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]aniline with MolForge

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Related Compounds

6-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]pyridin-3-amine
CID 67519428
1-cycloheptyl-4-(pyridin-2-ylmethyl)piperazine
CID 787097
2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]aniline
CID 19626880
(3S)-1-(pyridin-2-ylmethyl)piperidin-3-amine
CID 39221497
(2R)-2-(1-methylpyrazol-4-yl)-1,4-bis(pyridin-2-ylmethyl)piperazine
CID 124885920
CID 59694740
CID 59694740
2-[(2-ethylazetidin-1-yl)methyl]pyridine
CID 130678024
1-(pyridin-2-ylmethyl)pyrrolidine-3,4-diol
CID 106672943
[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methanamine;hydrochloride
CID 71644926
2-[[(3R)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]pyridine
CID 95844895
1-[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]piperidin-4-amine
CID 80552735
2-[(4-bromopiperidin-1-yl)methyl]pyridine
CID 80680400

Frequently Asked Questions

What is the IUPAC name of 4-[[1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]aniline?
The IUPAC name of 4-[[1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]aniline (CID 118551578) is 4-[[1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]aniline.
What is the SMILES notation for 4-[[1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]aniline?
The canonical SMILES for 4-[[1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]aniline is Nc1ccc(CC2CN(Cc3ccccn3)CCN(Cc3ccccn3)CCN(Cc3ccccn3)CCN2Cc2ccccn2)cc1.
What is the InChIKey of 4-[[1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]aniline?
The InChIKey is SQPDDJMFIOVTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N9/c40-34-15-13-33(14-16-34)27-39-32-47(30-37-11-3-7-19-43-37)24-23-45(28-35-9-1-5-17-41-35)21-22-46(29-36-10-2-6-18-42-36)25-26-48(39)31-38-12-4-8-20-44-38/h1-20,39H,21-32,40H2.
What are the key properties of 4-[[1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]aniline?
4-[[1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]aniline has a molecular weight of 641.87 g/mol, XLogP of 4.78, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]aniline is sourced from PubChem (CID 118551578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).