8-carbamoyl-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid;3-[(1S)-1-(chloroamino)-2,3-dihydro-1H-inden-5-yl]-4H-1,2,4-oxadiazol-5-one

C21H18ClN7O7 — CID 160585702

IUPAC8-carbamoyl-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid;3-[(1S)-1-(chloroamino)-2,3-dihydro-1H-inden-5-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCOC(=O)c1cc(C(=O)O)nc2c(C(N)=O)ncn12.O=c1[nH]c(-c2ccc3c(c2)CC[C@@H]3NCl)no1
InChIInChI=1S/C11H10ClN3O2.C10H8N4O5/c12-14-9-4-2-6-5-7(1-3-8(6)9)10-13-11(16)17-15-10;1-19-10(18)5-2-4(9(16)17)13-8-6(7(11)15)12-3-14(5)8/h1,3,5,9,14H,2,4H2,(H,13,15,16);2-3H,1H3,(H2,11,15)(H,16,17)/t9-;/m0./s1
InChIKeyRCJAKXYTAQTHBX-FVGYRXGTSA-N
MW515.87 g/mol
LogP1.07
Rot. Bonds5

About 8-carbamoyl-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid;3-[(1S)-1-(chloroamino)-2,3-dihydro-1H-inden-5-yl]-4H-1,2,4-oxadiazol-5-one

8-carbamoyl-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid;3-[(1S)-1-(chloroamino)-2,3-dihydro-1H-inden-5-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 160585702) has the molecular formula C21H18ClN7O7 and a molecular weight of 515.87 g/mol. Its IUPAC name is 8-carbamoyl-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid;3-[(1S)-1-(chloroamino)-2,3-dihydro-1H-inden-5-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name8-carbamoyl-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid;3-[(1S)-1-(chloroamino)-2,3-dihydro-1H-inden-5-yl]-4H-1,2,4-oxadiazol-5-one
PubChem CID160585702
Molecular FormulaC21H18ClN7O7
Molecular Weight515.87 g/mol
Exact Mass515.10
IUPAC Name8-carbamoyl-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid;3-[(1S)-1-(chloroamino)-2,3-dihydro-1H-inden-5-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCOC(=O)c1cc(C(=O)O)nc2c(C(N)=O)ncn12.O=c1[nH]c(-c2ccc3c(c2)CC[C@@H]3NCl)no1
InChIInChI=1S/C11H10ClN3O2.C10H8N4O5/c12-14-9-4-2-6-5-7(1-3-8(6)9)10-13-11(16)17-15-10;1-19-10(18)5-2-4(9(16)17)13-8-6(7(11)15)12-3-14(5)8/h1,3,5,9,14H,2,4H2,(H,13,15,16);2-3H,1H3,(H2,11,15)(H,16,17)/t9-;/m0./s1
InChIKeyRCJAKXYTAQTHBX-FVGYRXGTSA-N
XLogP1.07
TPSA207.80 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.87
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-carbamoyl-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid;3-[(1S)-1-(chloroamino)-2,3-dihydro-1H-inden-5-yl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 8-carbamoyl-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid;3-[(1S)-1-(chloroamino)-2,3-dihydro-1H-inden-5-yl]-4H-1,2,4-oxadiazol-5-one (CID 160585702) is 8-carbamoyl-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid;3-[(1S)-1-(chloroamino)-2,3-dihydro-1H-inden-5-yl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 8-carbamoyl-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid;3-[(1S)-1-(chloroamino)-2,3-dihydro-1H-inden-5-yl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 8-carbamoyl-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid;3-[(1S)-1-(chloroamino)-2,3-dihydro-1H-inden-5-yl]-4H-1,2,4-oxadiazol-5-one is COC(=O)c1cc(C(=O)O)nc2c(C(N)=O)ncn12.O=c1[nH]c(-c2ccc3c(c2)CC[C@@H]3NCl)no1.
What is the InChIKey of 8-carbamoyl-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid;3-[(1S)-1-(chloroamino)-2,3-dihydro-1H-inden-5-yl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is RCJAKXYTAQTHBX-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H10ClN3O2.C10H8N4O5/c12-14-9-4-2-6-5-7(1-3-8(6)9)10-13-11(16)17-15-10;1-19-10(18)5-2-4(9(16)17)13-8-6(7(11)15)12-3-14(5)8/h1,3,5,9,14H,2,4H2,(H,13,15,16);2-3H,1H3,(H2,11,15)(H,16,17)/t9-;/m0./s1.
What are the key properties of 8-carbamoyl-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid;3-[(1S)-1-(chloroamino)-2,3-dihydro-1H-inden-5-yl]-4H-1,2,4-oxadiazol-5-one?
8-carbamoyl-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid;3-[(1S)-1-(chloroamino)-2,3-dihydro-1H-inden-5-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 515.87 g/mol, XLogP of 1.07, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-carbamoyl-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid;3-[(1S)-1-(chloroamino)-2,3-dihydro-1H-inden-5-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 160585702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).