7-carboxy-4-(C-oxidocarbonimidoyl)-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate

C24H26N6O7-2 — CID 122400383

IUPAC7-carboxy-4-(C-oxidocarbonimidoyl)-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate
SMILES[H]/N=C(\[O-])N1CCN(C(=O)[O-])CCN(Cc2ccc3c(=O)c4ccccc4oc3n2)CCN(C(=O)O)CC1
InChIInChI=1S/C24H28N6O7/c25-22(32)28-11-13-29(23(33)34)9-7-27(8-10-30(14-12-28)24(35)36)15-16-5-6-18-20(31)17-3-1-2-4-19(17)37-21(18)26-16/h1-6H,7-15H2,(H2,25,32)(H,33,34)(H,35,36)/p-2
InChIKeyQLEYVYRHNYCNME-UHFFFAOYSA-L
MW510.51 g/mol
LogP-0.62
Rot. Bonds2

About 7-carboxy-4-(C-oxidocarbonimidoyl)-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate

7-carboxy-4-(C-oxidocarbonimidoyl)-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate (PubChem CID 122400383) has the molecular formula C24H26N6O7-2 and a molecular weight of 510.51 g/mol. Its IUPAC name is 7-carboxy-4-(C-oxidocarbonimidoyl)-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate.

Molecular Properties

Compound Name7-carboxy-4-(C-oxidocarbonimidoyl)-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate
PubChem CID122400383
Molecular FormulaC24H26N6O7-2
Molecular Weight510.51 g/mol
Exact Mass510.19
IUPAC Name7-carboxy-4-(C-oxidocarbonimidoyl)-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate
SMILES[H]/N=C(\[O-])N1CCN(C(=O)[O-])CCN(Cc2ccc3c(=O)c4ccccc4oc3n2)CCN(C(=O)O)CC1
InChIInChI=1S/C24H28N6O7/c25-22(32)28-11-13-29(23(33)34)9-7-27(8-10-30(14-12-28)24(35)36)15-16-5-6-18-20(31)17-3-1-2-4-19(17)37-21(18)26-16/h1-6H,7-15H2,(H2,25,32)(H,33,34)(H,35,36)/p-2
InChIKeyQLEYVYRHNYCNME-UHFFFAOYSA-L
XLogP-0.62
TPSA180.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.51
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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-tricarboxylic acid
CID 122400386
10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxamide
CID 122400382
(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
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
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
2-(4-benzylpiperazine-1-carbonyl)thieno[3,2-c]chromen-4-one
CID 15991979
3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 30463145

Frequently Asked Questions

What is the IUPAC name of 7-carboxy-4-(C-oxidocarbonimidoyl)-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate?
The IUPAC name of 7-carboxy-4-(C-oxidocarbonimidoyl)-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate (CID 122400383) is 7-carboxy-4-(C-oxidocarbonimidoyl)-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate.
What is the SMILES notation for 7-carboxy-4-(C-oxidocarbonimidoyl)-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate?
The canonical SMILES for 7-carboxy-4-(C-oxidocarbonimidoyl)-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate is [H]/N=C(\[O-])N1CCN(C(=O)[O-])CCN(Cc2ccc3c(=O)c4ccccc4oc3n2)CCN(C(=O)O)CC1.
What is the InChIKey of 7-carboxy-4-(C-oxidocarbonimidoyl)-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate?
The InChIKey is QLEYVYRHNYCNME-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H28N6O7/c25-22(32)28-11-13-29(23(33)34)9-7-27(8-10-30(14-12-28)24(35)36)15-16-5-6-18-20(31)17-3-1-2-4-19(17)37-21(18)26-16/h1-6H,7-15H2,(H2,25,32)(H,33,34)(H,35,36)/p-2.
What are the key properties of 7-carboxy-4-(C-oxidocarbonimidoyl)-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate?
7-carboxy-4-(C-oxidocarbonimidoyl)-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate has a molecular weight of 510.51 g/mol, XLogP of -0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-carboxy-4-(C-oxidocarbonimidoyl)-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate is sourced from PubChem (CID 122400383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).