2-[4,10-bis(carboxylatomethyl)-7-(1-hydroxypropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

C17H29N4O7-3 — CID 22957556

IUPAC2-[4,10-bis(carboxylatomethyl)-7-(1-hydroxypropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESCC(CO)N1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1
InChIInChI=1S/C17H32N4O7/c1-14(13-22)21-8-6-19(11-16(25)26)4-2-18(10-15(23)24)3-5-20(7-9-21)12-17(27)28/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)/p-3
InChIKeyVCXYHOKPOHBAJF-UHFFFAOYSA-K
MW401.44 g/mol
LogP-6.16
Rot. Bonds8

About 2-[4,10-bis(carboxylatomethyl)-7-(1-hydroxypropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

2-[4,10-bis(carboxylatomethyl)-7-(1-hydroxypropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 22957556) has the molecular formula C17H29N4O7-3 and a molecular weight of 401.44 g/mol. Its IUPAC name is 2-[4,10-bis(carboxylatomethyl)-7-(1-hydroxypropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

Compound Name2-[4,10-bis(carboxylatomethyl)-7-(1-hydroxypropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
PubChem CID22957556
Molecular FormulaC17H29N4O7-3
Molecular Weight401.44 g/mol
Exact Mass401.21
IUPAC Name2-[4,10-bis(carboxylatomethyl)-7-(1-hydroxypropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESCC(CO)N1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1
InChIInChI=1S/C17H32N4O7/c1-14(13-22)21-8-6-19(11-16(25)26)4-2-18(10-15(23)24)3-5-20(7-9-21)12-17(27)28/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)/p-3
InChIKeyVCXYHOKPOHBAJF-UHFFFAOYSA-K
XLogP-6.16
TPSA153.58 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.44
LogP ≤ 5-6.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[4,10-bis(carboxylatomethyl)-7-(1-hydroxypropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetate with MolForge

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Related Compounds

tetrakis(gadolinium(3+));tris(2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate)
CID 22660456
2-[4,10-bis(carboxylatomethyl)-7-[(2R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
CID 155802509
2-[4,10-bis(carboxylatomethyl)-7-[(3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
CID 162181882
sodium;lutetium-177(3+);2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 169490819
2-[4,7-bis(carboxylatomethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 59693421
2-[4-(1-hydroxypropan-2-yl)-1,4-diazepan-1-yl]propan-1-ol
CID 58861594
2-[4,7-bis(carboxylatomethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium
CID 59824351
2-[4-(1-hydroxyethyl)piperazin-1-yl]propan-1-ol
CID 89227148
2-[4,7-bis(carboxylatomethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 21301798
trisodium;2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 134715404
methanol;2-pyrrolidin-1-ylpropan-1-ol
CID 172620475
calcium;carbon dioxide;2-[7-ethyl-4-methyl-10-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 157187834

Frequently Asked Questions

What is the IUPAC name of 2-[4,10-bis(carboxylatomethyl)-7-(1-hydroxypropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The IUPAC name of 2-[4,10-bis(carboxylatomethyl)-7-(1-hydroxypropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 22957556) is 2-[4,10-bis(carboxylatomethyl)-7-(1-hydroxypropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.
What is the SMILES notation for 2-[4,10-bis(carboxylatomethyl)-7-(1-hydroxypropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The canonical SMILES for 2-[4,10-bis(carboxylatomethyl)-7-(1-hydroxypropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is CC(CO)N1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.
What is the InChIKey of 2-[4,10-bis(carboxylatomethyl)-7-(1-hydroxypropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The InChIKey is VCXYHOKPOHBAJF-UHFFFAOYSA-K. The full InChI is InChI=1S/C17H32N4O7/c1-14(13-22)21-8-6-19(11-16(25)26)4-2-18(10-15(23)24)3-5-20(7-9-21)12-17(27)28/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)/p-3.
What are the key properties of 2-[4,10-bis(carboxylatomethyl)-7-(1-hydroxypropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
2-[4,10-bis(carboxylatomethyl)-7-(1-hydroxypropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 401.44 g/mol, XLogP of -6.16, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,10-bis(carboxylatomethyl)-7-(1-hydroxypropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 22957556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).