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1-[2-(9-azido-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-oxoethyl]imidazole-2-carbonitrile

C24H27N7O3 — CID 155921743

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[2-(9-azido-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-oxoethyl]imidazole-2-carbonitrile
SMILESCC1(C)Oc2ccc(N=[N+]=[N-])cc2C2OCC3(CCN(C(=O)Cn4ccnc4C#N)CC3)CC21
InChIInChI=1S/C24H27N7O3/c1-23(2)18-12-24(15-33-22(18)17-11-16(28-29-26)3-4-19(17)34-23)5-8-30(9-6-24)21(32)14-31-10-7-27-20(31)13-25/h3-4,7,10-11,18,22H,5-6,8-9,12,14-15H2,1-2H3
InChIKeyLNUFAFQXQNPVLZ-UHFFFAOYSA-N
MW461.53 g/mol
LogP4.25
Rot. Bonds3

About 1-[2-(9-azido-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-oxoethyl]imidazole-2-carbonitrile

1-[2-(9-azido-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-oxoethyl]imidazole-2-carbonitrile (PubChem CID 155921743) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is 1-[2-(9-azido-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-oxoethyl]imidazole-2-carbonitrile.

Molecular Properties

Compound Name1-[2-(9-azido-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-oxoethyl]imidazole-2-carbonitrile
PubChem CID155921743
Molecular FormulaC24H27N7O3
Molecular Weight461.53 g/mol
Exact Mass461.22
IUPAC Name1-[2-(9-azido-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-oxoethyl]imidazole-2-carbonitrile
SMILESCC1(C)Oc2ccc(N=[N+]=[N-])cc2C2OCC3(CCN(C(=O)Cn4ccnc4C#N)CC3)CC21
InChIInChI=1S/C24H27N7O3/c1-23(2)18-12-24(15-33-22(18)17-11-16(28-29-26)3-4-19(17)34-23)5-8-30(9-6-24)21(32)14-31-10-7-27-20(31)13-25/h3-4,7,10-11,18,22H,5-6,8-9,12,14-15H2,1-2H3
InChIKeyLNUFAFQXQNPVLZ-UHFFFAOYSA-N
XLogP4.25
TPSA129.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(9-azido-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-oxoethyl]imidazole-2-carbonitrile?
The IUPAC name of 1-[2-(9-azido-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-oxoethyl]imidazole-2-carbonitrile (CID 155921743) is 1-[2-(9-azido-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-oxoethyl]imidazole-2-carbonitrile.
What is the SMILES notation for 1-[2-(9-azido-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-oxoethyl]imidazole-2-carbonitrile?
The canonical SMILES for 1-[2-(9-azido-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-oxoethyl]imidazole-2-carbonitrile is CC1(C)Oc2ccc(N=[N+]=[N-])cc2C2OCC3(CCN(C(=O)Cn4ccnc4C#N)CC3)CC21.
What is the InChIKey of 1-[2-(9-azido-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-oxoethyl]imidazole-2-carbonitrile?
The InChIKey is LNUFAFQXQNPVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3/c1-23(2)18-12-24(15-33-22(18)17-11-16(28-29-26)3-4-19(17)34-23)5-8-30(9-6-24)21(32)14-31-10-7-27-20(31)13-25/h3-4,7,10-11,18,22H,5-6,8-9,12,14-15H2,1-2H3.
What are the key properties of 1-[2-(9-azido-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-oxoethyl]imidazole-2-carbonitrile?
1-[2-(9-azido-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-oxoethyl]imidazole-2-carbonitrile has a molecular weight of 461.53 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(9-azido-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-oxoethyl]imidazole-2-carbonitrile is sourced from PubChem (CID 155921743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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