CID 88928133

C25H25BN4O4 — CID 88928133

IUPAC—
SMILES[B]N(CC(=O)OC)[C@H]1CCCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21
InChIInChI=1S/C25H25BN4O4/c1-15(2)33-22-11-10-16(12-17(22)13-27)25-28-24(29-34-25)20-8-4-7-19-18(20)6-5-9-21(19)30(26)14-23(31)32-3/h4,7-8,10-12,15,21H,5-6,9,14H2,1-3H3/t21-/m0/s1
InChIKeyWZIDPGZDIGBAPE-NRFANRHFSA-N
MW456.31 g/mol
LogP4.00
Rot. Bonds7

About CID 88928133

CID 88928133 (PubChem CID 88928133) has the molecular formula C25H25BN4O4 and a molecular weight of 456.31 g/mol.

Molecular Properties

Compound NameCID 88928133
PubChem CID88928133
Molecular FormulaC25H25BN4O4
Molecular Weight456.31 g/mol
Exact Mass456.20
IUPAC Name—
SMILES[B]N(CC(=O)OC)[C@H]1CCCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21
InChIInChI=1S/C25H25BN4O4/c1-15(2)33-22-11-10-16(12-17(22)13-27)25-28-24(29-34-25)20-8-4-7-19-18(20)6-5-9-21(19)30(26)14-23(31)32-3/h4,7-8,10-12,15,21H,5-6,9,14H2,1-3H3/t21-/m0/s1
InChIKeyWZIDPGZDIGBAPE-NRFANRHFSA-N
XLogP4.00
TPSA101.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.31
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 123508758
2-[[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 67320511
tert-butyl N-[(1S)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-(2-hydroxyethyl)carbamate
CID 67320331
2-[[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]acetic acid
CID 67198246
2-[[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]-N,N-dimethylacetamide
CID 52938048
tert-butyl N-[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 140565325
N-[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(dimethylamino)ethanesulfonamide
CID 52938298
N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-2-methoxyacetamide
CID 58344783
5-[3-[(1S)-1-[2-hydroxyethyl(propyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 58344855
5-(3-cyano-4-propan-2-yloxyphenyl)-3-[5-(sulfinatoamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole
CID 67319825
tert-butyl N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N-(2-hydroxyethyl)carbamate
CID 77472225
5-[3-[(1S)-1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 52938427

Frequently Asked Questions

What is the IUPAC name of CID 88928133?
The IUPAC name of CID 88928133 (CID 88928133) is not available.
What is the SMILES notation for CID 88928133?
The canonical SMILES for CID 88928133 is [B]N(CC(=O)OC)[C@H]1CCCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21.
What is the InChIKey of CID 88928133?
The InChIKey is WZIDPGZDIGBAPE-NRFANRHFSA-N. The full InChI is InChI=1S/C25H25BN4O4/c1-15(2)33-22-11-10-16(12-17(22)13-27)25-28-24(29-34-25)20-8-4-7-19-18(20)6-5-9-21(19)30(26)14-23(31)32-3/h4,7-8,10-12,15,21H,5-6,9,14H2,1-3H3/t21-/m0/s1.
What are the key properties of CID 88928133?
CID 88928133 has a molecular weight of 456.31 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88928133 is sourced from PubChem (CID 88928133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).