1-N,4-N,7-N,10-N-tetrapyridin-4-yl-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxamide

C32H36N12O4 — CID 102511601

IUPAC1-N,4-N,7-N,10-N-tetrapyridin-4-yl-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxamide
SMILESO=C(Nc1ccncc1)N1CCN(C(=O)Nc2ccncc2)CCN(C(=O)Nc2ccncc2)CCN(C(=O)Nc2ccncc2)CC1
InChIInChI=1S/C32H36N12O4/c45-29(37-25-1-9-33-10-2-25)41-17-19-42(30(46)38-26-3-11-34-12-4-26)21-23-44(32(48)40-28-7-15-36-16-8-28)24-22-43(20-18-41)31(47)39-27-5-13-35-14-6-27/h1-16H,17-24H2,(H,33,37,45)(H,34,38,46)(H,35,39,47)(H,36,40,48)
InChIKeyCVIPGRRGRXBDHM-UHFFFAOYSA-N
MW652.72 g/mol
LogP3.72
Rot. Bonds4

About 1-N,4-N,7-N,10-N-tetrapyridin-4-yl-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxamide

1-N,4-N,7-N,10-N-tetrapyridin-4-yl-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxamide (PubChem CID 102511601) has the molecular formula C32H36N12O4 and a molecular weight of 652.72 g/mol. Its IUPAC name is 1-N,4-N,7-N,10-N-tetrapyridin-4-yl-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxamide.

Molecular Properties

Compound Name1-N,4-N,7-N,10-N-tetrapyridin-4-yl-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxamide
PubChem CID102511601
Molecular FormulaC32H36N12O4
Molecular Weight652.72 g/mol
Exact Mass652.30
IUPAC Name1-N,4-N,7-N,10-N-tetrapyridin-4-yl-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxamide
SMILESO=C(Nc1ccncc1)N1CCN(C(=O)Nc2ccncc2)CCN(C(=O)Nc2ccncc2)CCN(C(=O)Nc2ccncc2)CC1
InChIInChI=1S/C32H36N12O4/c45-29(37-25-1-9-33-10-2-25)41-17-19-42(30(46)38-26-3-11-34-12-4-26)21-23-44(32(48)40-28-7-15-36-16-8-28)24-22-43(20-18-41)31(47)39-27-5-13-35-14-6-27/h1-16H,17-24H2,(H,33,37,45)(H,34,38,46)(H,35,39,47)(H,36,40,48)
InChIKeyCVIPGRRGRXBDHM-UHFFFAOYSA-N
XLogP3.72
TPSA180.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.72
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N,N'-Di-4-pyridinylurea
CID 1082704
1-Pyridin-2-ylmethyl-3-[3-(3-pyridin-2-ylmethyl-ureido)-phenyl]-urea
CID 584305
1-Pyridin-4-yl-3-[3-(pyridin-4-ylcarbamoylamino)phenyl]urea
CID 45489134
N-phenyl(4-(4-pyridyl)piperazinyl)carboxamide
CID 4086855
1-Methyl-1-[2-(4-phenylpiperazin-1-yl)ethyl]-3-pyridin-4-ylurea
CID 71930298
4-(1-methylpiperidin-4-yl)-N-pyridin-3-ylpiperazine-1-carboxamide
CID 172437260
Calcium;bis(1,3-dipyridin-4-ylurea);methanol;bis(trifluoromethanesulfonate)
CID 139058881
1-Pyridin-4-yl-3-[4-(pyridin-4-ylcarbamoylamino)phenyl]urea
CID 8003850
N-pyridin-4-ylpiperazine-1-carboxamide
CID 54419684
Bis(1-(2,4-difluorophenyl)-3-pyridin-4-ylurea);dihydrate
CID 139185415
N-(4-fluorophenyl)-4-pyridin-4-ylpiperazine-1-carboxamide
CID 2812651
4-(cyclopropylmethyl)-N-pyridin-4-ylpiperazine-1-carboxamide
CID 47071641

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N,7-N,10-N-tetrapyridin-4-yl-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxamide?
The IUPAC name of 1-N,4-N,7-N,10-N-tetrapyridin-4-yl-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxamide (CID 102511601) is 1-N,4-N,7-N,10-N-tetrapyridin-4-yl-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxamide.
What is the SMILES notation for 1-N,4-N,7-N,10-N-tetrapyridin-4-yl-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxamide?
The canonical SMILES for 1-N,4-N,7-N,10-N-tetrapyridin-4-yl-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxamide is O=C(Nc1ccncc1)N1CCN(C(=O)Nc2ccncc2)CCN(C(=O)Nc2ccncc2)CCN(C(=O)Nc2ccncc2)CC1.
What is the InChIKey of 1-N,4-N,7-N,10-N-tetrapyridin-4-yl-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxamide?
The InChIKey is CVIPGRRGRXBDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N12O4/c45-29(37-25-1-9-33-10-2-25)41-17-19-42(30(46)38-26-3-11-34-12-4-26)21-23-44(32(48)40-28-7-15-36-16-8-28)24-22-43(20-18-41)31(47)39-27-5-13-35-14-6-27/h1-16H,17-24H2,(H,33,37,45)(H,34,38,46)(H,35,39,47)(H,36,40,48).
What are the key properties of 1-N,4-N,7-N,10-N-tetrapyridin-4-yl-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxamide?
1-N,4-N,7-N,10-N-tetrapyridin-4-yl-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxamide has a molecular weight of 652.72 g/mol, XLogP of 3.72, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N,7-N,10-N-tetrapyridin-4-yl-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxamide is sourced from PubChem (CID 102511601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).