1,4,7,10-tetrakis(piperidin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;1,4,7,10-tetrakis(pyrazin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane

C60H100N20 — CID 160643665

IUPAC1,4,7,10-tetrakis(piperidin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;1,4,7,10-tetrakis(pyrazin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane
SMILESC1CCC(CN2CCN(CC3CCCCN3)CCN(CC3CCCCN3)CCN(CC3CCCCN3)CC2)NC1.c1cnc(CN2CCN(Cc3cnccn3)CCN(Cc3cnccn3)CCN(Cc3cnccn3)CC2)cn1
InChIInChI=1S/C32H64N8.C28H36N12/c1-5-13-33-29(9-1)25-37-17-19-38(26-30-10-2-6-14-34-30)21-23-40(28-32-12-4-8-16-36-32)24-22-39(20-18-37)27-31-11-3-7-15-35-31;1-5-33-25(17-29-1)21-37-9-11-38(22-26-18-30-2-6-34-26)13-15-40(24-28-20-32-4-8-36-28)16-14-39(12-10-37)23-27-19-31-3-7-35-27/h29-36H,1-28H2;1-8,17-20H,9-16,21-24H2
InChIKeyRJMWMOJSOKSSJN-UHFFFAOYSA-N
MW1101.60 g/mol
LogP2.95
Rot. Bonds16

About 1,4,7,10-tetrakis(piperidin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;1,4,7,10-tetrakis(pyrazin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane

1,4,7,10-tetrakis(piperidin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;1,4,7,10-tetrakis(pyrazin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane (PubChem CID 160643665) has the molecular formula C60H100N20 and a molecular weight of 1101.60 g/mol. Its IUPAC name is 1,4,7,10-tetrakis(piperidin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;1,4,7,10-tetrakis(pyrazin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane.

Molecular Properties

Compound Name1,4,7,10-tetrakis(piperidin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;1,4,7,10-tetrakis(pyrazin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane
PubChem CID160643665
Molecular FormulaC60H100N20
Molecular Weight1101.60 g/mol
Exact Mass1100.84
IUPAC Name1,4,7,10-tetrakis(piperidin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;1,4,7,10-tetrakis(pyrazin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane
SMILESC1CCC(CN2CCN(CC3CCCCN3)CCN(CC3CCCCN3)CCN(CC3CCCCN3)CC2)NC1.c1cnc(CN2CCN(Cc3cnccn3)CCN(Cc3cnccn3)CCN(Cc3cnccn3)CC2)cn1
InChIInChI=1S/C32H64N8.C28H36N12/c1-5-13-33-29(9-1)25-37-17-19-38(26-30-10-2-6-14-34-30)21-23-40(28-32-12-4-8-16-36-32)24-22-39(20-18-37)27-31-11-3-7-15-35-31;1-5-33-25(17-29-1)21-37-9-11-38(22-26-18-30-2-6-34-26)13-15-40(24-28-20-32-4-8-36-28)16-14-39(12-10-37)23-27-19-31-3-7-35-27/h29-36H,1-28H2;1-8,17-20H,9-16,21-24H2
InChIKeyRJMWMOJSOKSSJN-UHFFFAOYSA-N
XLogP2.95
TPSA177.16 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001101.60
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze 1,4,7,10-tetrakis(piperidin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;1,4,7,10-tetrakis(pyrazin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]azepane
CID 64569763
2-[3-[(2S)-piperidin-2-yl]propoxymethyl]pyrazine
CID 97178348
1-(pyrazin-2-ylmethyl)piperidin-4-amine
CID 43556640
N-methyl-1-[(2R)-piperidin-2-yl]-N-(pyrazin-2-ylmethyl)methanamine
CID 97164246
2-[4-[[(2S)-piperidin-2-yl]methyl]piperazin-1-yl]ethanol
CID 97109268
1-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 62917165
(3S)-1-(pyrazin-2-ylmethyl)pyrrolidin-3-amine
CID 71644033
4-[[(2R)-piperidin-2-yl]methyl]thiomorpholine
CID 28787643
4-methyl-1-[[(2S)-piperidin-2-yl]methyl]piperidine
CID 7141723
1-[[(2R)-piperidin-2-yl]methyl]piperidin-4-ol
CID 86323612
1-(piperidin-2-ylmethyl)-4-(2,2,2-trifluoroethyl)piperazine
CID 55139612
2-[4-(piperidin-2-ylmethyl)piperazin-1-yl]ethanol;dihydrochloride
CID 53408908

Frequently Asked Questions

What is the IUPAC name of 1,4,7,10-tetrakis(piperidin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;1,4,7,10-tetrakis(pyrazin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane?
The IUPAC name of 1,4,7,10-tetrakis(piperidin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;1,4,7,10-tetrakis(pyrazin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane (CID 160643665) is 1,4,7,10-tetrakis(piperidin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;1,4,7,10-tetrakis(pyrazin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane.
What is the SMILES notation for 1,4,7,10-tetrakis(piperidin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;1,4,7,10-tetrakis(pyrazin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane?
The canonical SMILES for 1,4,7,10-tetrakis(piperidin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;1,4,7,10-tetrakis(pyrazin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane is C1CCC(CN2CCN(CC3CCCCN3)CCN(CC3CCCCN3)CCN(CC3CCCCN3)CC2)NC1.c1cnc(CN2CCN(Cc3cnccn3)CCN(Cc3cnccn3)CCN(Cc3cnccn3)CC2)cn1.
What is the InChIKey of 1,4,7,10-tetrakis(piperidin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;1,4,7,10-tetrakis(pyrazin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane?
The InChIKey is RJMWMOJSOKSSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H64N8.C28H36N12/c1-5-13-33-29(9-1)25-37-17-19-38(26-30-10-2-6-14-34-30)21-23-40(28-32-12-4-8-16-36-32)24-22-39(20-18-37)27-31-11-3-7-15-35-31;1-5-33-25(17-29-1)21-37-9-11-38(22-26-18-30-2-6-34-26)13-15-40(24-28-20-32-4-8-36-28)16-14-39(12-10-37)23-27-19-31-3-7-35-27/h29-36H,1-28H2;1-8,17-20H,9-16,21-24H2.
What are the key properties of 1,4,7,10-tetrakis(piperidin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;1,4,7,10-tetrakis(pyrazin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane?
1,4,7,10-tetrakis(piperidin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;1,4,7,10-tetrakis(pyrazin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane has a molecular weight of 1101.60 g/mol, XLogP of 2.95, 16 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10-tetrakis(piperidin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;1,4,7,10-tetrakis(pyrazin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane is sourced from PubChem (CID 160643665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).