5'-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2',3'-dimethylspiro[1,3-dioxolane-2,6'-7H-pyrazolo[1,5-a]pyrazine]-4,4',5-trione

C24H25N5O6 — CID 170960902

IUPAC5'-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2',3'-dimethylspiro[1,3-dioxolane-2,6'-7H-pyrazolo[1,5-a]pyrazine]-4,4',5-trione
SMILESCc1nn2c(c1C)C(=O)N(CCN1CCC(c3noc4ccccc34)CC1)C1(C2)OC(=O)C(=O)O1
InChIInChI=1S/C24H25N5O6/c1-14-15(2)25-29-13-24(33-22(31)23(32)34-24)28(21(30)20(14)29)12-11-27-9-7-16(8-10-27)19-17-5-3-4-6-18(17)35-26-19/h3-6,16H,7-13H2,1-2H3
InChIKeyILPIZLBWQZWDLY-UHFFFAOYSA-N
MW479.49 g/mol
LogP1.73
Rot. Bonds4

About 5'-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2',3'-dimethylspiro[1,3-dioxolane-2,6'-7H-pyrazolo[1,5-a]pyrazine]-4,4',5-trione

5'-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2',3'-dimethylspiro[1,3-dioxolane-2,6'-7H-pyrazolo[1,5-a]pyrazine]-4,4',5-trione (PubChem CID 170960902) has the molecular formula C24H25N5O6 and a molecular weight of 479.49 g/mol. Its IUPAC name is 5'-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2',3'-dimethylspiro[1,3-dioxolane-2,6'-7H-pyrazolo[1,5-a]pyrazine]-4,4',5-trione.

Molecular Properties

Compound Name5'-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2',3'-dimethylspiro[1,3-dioxolane-2,6'-7H-pyrazolo[1,5-a]pyrazine]-4,4',5-trione
PubChem CID170960902
Molecular FormulaC24H25N5O6
Molecular Weight479.49 g/mol
Exact Mass479.18
IUPAC Name5'-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2',3'-dimethylspiro[1,3-dioxolane-2,6'-7H-pyrazolo[1,5-a]pyrazine]-4,4',5-trione
SMILESCc1nn2c(c1C)C(=O)N(CCN1CCC(c3noc4ccccc34)CC1)C1(C2)OC(=O)C(=O)O1
InChIInChI=1S/C24H25N5O6/c1-14-15(2)25-29-13-24(33-22(31)23(32)34-24)28(21(30)20(14)29)12-11-27-9-7-16(8-10-27)19-17-5-3-4-6-18(17)35-26-19/h3-6,16H,7-13H2,1-2H3
InChIKeyILPIZLBWQZWDLY-UHFFFAOYSA-N
XLogP1.73
TPSA120.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5'-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2',3'-dimethylspiro[1,3-dioxolane-2,6'-7H-pyrazolo[1,5-a]pyrazine]-4,4',5-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5'-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2',3'-dimethylspiro[1,3-dioxolane-2,6'-7H-pyrazolo[1,5-a]pyrazine]-4,4',5-trione?
The IUPAC name of 5'-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2',3'-dimethylspiro[1,3-dioxolane-2,6'-7H-pyrazolo[1,5-a]pyrazine]-4,4',5-trione (CID 170960902) is 5'-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2',3'-dimethylspiro[1,3-dioxolane-2,6'-7H-pyrazolo[1,5-a]pyrazine]-4,4',5-trione.
What is the SMILES notation for 5'-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2',3'-dimethylspiro[1,3-dioxolane-2,6'-7H-pyrazolo[1,5-a]pyrazine]-4,4',5-trione?
The canonical SMILES for 5'-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2',3'-dimethylspiro[1,3-dioxolane-2,6'-7H-pyrazolo[1,5-a]pyrazine]-4,4',5-trione is Cc1nn2c(c1C)C(=O)N(CCN1CCC(c3noc4ccccc34)CC1)C1(C2)OC(=O)C(=O)O1.
What is the InChIKey of 5'-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2',3'-dimethylspiro[1,3-dioxolane-2,6'-7H-pyrazolo[1,5-a]pyrazine]-4,4',5-trione?
The InChIKey is ILPIZLBWQZWDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O6/c1-14-15(2)25-29-13-24(33-22(31)23(32)34-24)28(21(30)20(14)29)12-11-27-9-7-16(8-10-27)19-17-5-3-4-6-18(17)35-26-19/h3-6,16H,7-13H2,1-2H3.
What are the key properties of 5'-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2',3'-dimethylspiro[1,3-dioxolane-2,6'-7H-pyrazolo[1,5-a]pyrazine]-4,4',5-trione?
5'-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2',3'-dimethylspiro[1,3-dioxolane-2,6'-7H-pyrazolo[1,5-a]pyrazine]-4,4',5-trione has a molecular weight of 479.49 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2',3'-dimethylspiro[1,3-dioxolane-2,6'-7H-pyrazolo[1,5-a]pyrazine]-4,4',5-trione is sourced from PubChem (CID 170960902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).