10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid

C24H27N5O8 — CID 122400386

IUPAC10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
SMILESO=C(O)N1CCN(Cc2ccc3c(=O)c4ccccc4oc3n2)CCN(C(=O)O)CCN(C(=O)O)CC1
InChIInChI=1S/C24H27N5O8/c30-20-17-3-1-2-4-19(17)37-21-18(20)6-5-16(25-21)15-26-7-9-27(22(31)32)11-13-29(24(35)36)14-12-28(10-8-26)23(33)34/h1-6H,7-15H2,(H,31,32)(H,33,34)(H,35,36)
InChIKeyICUFYCMOCKGTSI-UHFFFAOYSA-N
MW513.51 g/mol
LogP2.10
Rot. Bonds2

About 10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid

10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid (PubChem CID 122400386) has the molecular formula C24H27N5O8 and a molecular weight of 513.51 g/mol. Its IUPAC name is 10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid.

Molecular Properties

Compound Name10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
PubChem CID122400386
Molecular FormulaC24H27N5O8
Molecular Weight513.51 g/mol
Exact Mass513.19
IUPAC Name10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
SMILESO=C(O)N1CCN(Cc2ccc3c(=O)c4ccccc4oc3n2)CCN(C(=O)O)CCN(C(=O)O)CC1
InChIInChI=1S/C24H27N5O8/c30-20-17-3-1-2-4-19(17)37-21-18(20)6-5-16(25-21)15-26-7-9-27(22(31)32)11-13-29(24(35)36)14-12-28(10-8-26)23(33)34/h1-6H,7-15H2,(H,31,32)(H,33,34)(H,35,36)
InChIKeyICUFYCMOCKGTSI-UHFFFAOYSA-N
XLogP2.10
TPSA167.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.51
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxamide
CID 122400382
7-carboxy-4-(C-oxidocarbonimidoyl)-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 122400383
(2S)-2-[[2-[7-[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]-4-methyl-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoic acid
CID 90253012
ethyl (2R)-2-[[2-[7-[2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-methyl-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate
CID 101464935
(2R)-5-[7-[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]-4-methyl-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-methyl-4-oxopentanoic acid
CID 58520593
ethyl (2R)-5-[7-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-methyl-4-oxopentanoate
CID 58520595
3-(4-benzylpiperazine-1-carbonyl)-2-phenylchromen-4-one
CID 14304994
ditert-butyl 7-[[6-(7-tert-butyl-5-oxochromeno[2,3-b]pyridin-2-yl)-2-pyridinyl]methyl]-10-(3,3-dimethylbutanoyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate
CID 89054157
15-oxa-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),2,4,6,8,10,12,16,18,20-decaen-22-one
CID 11449359
10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 101418290
3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 30463145
2-[carboxymethyl-[6-methyl-1,4-bis[(10-oxochromeno[3,2-c]pyridin-3-yl)methyl]-1,4-diazepan-6-yl]amino]acetic acid
CID 102414792

Frequently Asked Questions

What is the IUPAC name of 10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid?
The IUPAC name of 10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid (CID 122400386) is 10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid.
What is the SMILES notation for 10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid?
The canonical SMILES for 10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid is O=C(O)N1CCN(Cc2ccc3c(=O)c4ccccc4oc3n2)CCN(C(=O)O)CCN(C(=O)O)CC1.
What is the InChIKey of 10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid?
The InChIKey is ICUFYCMOCKGTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O8/c30-20-17-3-1-2-4-19(17)37-21-18(20)6-5-16(25-21)15-26-7-9-27(22(31)32)11-13-29(24(35)36)14-12-28(10-8-26)23(33)34/h1-6H,7-15H2,(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid?
10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid has a molecular weight of 513.51 g/mol, XLogP of 2.10, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid is sourced from PubChem (CID 122400386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).