CID 89127171

C22H20BN3O3 — CID 89127171

IUPAC—
SMILES[B]N1CCC(CCc2noc3c(C=O)c(Oc4ccc(C#N)cc4)ccc23)CC1
InChIInChI=1S/C22H20BN3O3/c23-26-11-9-15(10-12-26)3-7-20-18-6-8-21(19(14-27)22(18)29-25-20)28-17-4-1-16(13-24)2-5-17/h1-2,4-6,8,14-15H,3,7,9-12H2
InChIKeyQEGLZMLYIVWEJS-UHFFFAOYSA-N
MW385.23 g/mol
LogP4.03
Rot. Bonds6

About CID 89127171

CID 89127171 (PubChem CID 89127171) has the molecular formula C22H20BN3O3 and a molecular weight of 385.23 g/mol.

Molecular Properties

Compound NameCID 89127171
PubChem CID89127171
Molecular FormulaC22H20BN3O3
Molecular Weight385.23 g/mol
Exact Mass385.16
IUPAC Name—
SMILES[B]N1CCC(CCc2noc3c(C=O)c(Oc4ccc(C#N)cc4)ccc23)CC1
InChIInChI=1S/C22H20BN3O3/c23-26-11-9-15(10-12-26)3-7-20-18-6-8-21(19(14-27)22(18)29-25-20)28-17-4-1-16(13-24)2-5-17/h1-2,4-6,8,14-15H,3,7,9-12H2
InChIKeyQEGLZMLYIVWEJS-UHFFFAOYSA-N
XLogP4.03
TPSA79.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.23
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[2-[6-(4-cyanophenoxy)-7-formyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 58018968
4-[[7-methyl-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile
CID 68916941
4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile;N-methylmethanamine
CID 68920196
4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride
CID 68923676
4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]methoxy]benzonitrile;N-methylmethanamine;dihydrochloride
CID 68920173
tert-butyl 4-[2-[6-(4-cyanophenyl)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 68922359
4-[2-[6-[(5-cyano-2-pyridinyl)methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
CID 68922988
N-methylmethanamine;4-[[7-methyl-3-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]methoxy]benzonitrile;trihydrochloride
CID 68918069
4-[2-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]ethenyl]benzonitrile;N-methylmethanamine;dihydrochloride
CID 68920908
4-[[[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-7-[(E)-prop-1-enyl]-1,2-benzoxazol-6-yl]-methylamino]methyl]benzonitrile
CID 68925370
4-[[3-[2-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]piperidin-4-yl]ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile;N-methylmethanamine;dihydrochloride
CID 68922837
1-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]cyclobutane-1-carbonitrile
CID 68917783

Frequently Asked Questions

What is the IUPAC name of CID 89127171?
The IUPAC name of CID 89127171 (CID 89127171) is not available.
What is the SMILES notation for CID 89127171?
The canonical SMILES for CID 89127171 is [B]N1CCC(CCc2noc3c(C=O)c(Oc4ccc(C#N)cc4)ccc23)CC1.
What is the InChIKey of CID 89127171?
The InChIKey is QEGLZMLYIVWEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BN3O3/c23-26-11-9-15(10-12-26)3-7-20-18-6-8-21(19(14-27)22(18)29-25-20)28-17-4-1-16(13-24)2-5-17/h1-2,4-6,8,14-15H,3,7,9-12H2.
What are the key properties of CID 89127171?
CID 89127171 has a molecular weight of 385.23 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89127171 is sourced from PubChem (CID 89127171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).