CID 123960665

C22H31BN3O3 — CID 123960665

IUPAC—
SMILESC[B]c1ccc(CC(C#N)NC(=O)C2(NC(=O)OC(C)(C)C)CCCCC2)cc1
InChIInChI=1S/C22H31BN3O3/c1-21(2,3)29-20(28)26-22(12-6-5-7-13-22)19(27)25-18(15-24)14-16-8-10-17(23-4)11-9-16/h8-11,18H,5-7,12-14H2,1-4H3,(H,25,27)(H,26,28)
InChIKeyOEZRXINRBLALEX-UHFFFAOYSA-N
MW396.32 g/mol
LogP2.84
Rot. Bonds6

About CID 123960665

CID 123960665 (PubChem CID 123960665) has the molecular formula C22H31BN3O3 and a molecular weight of 396.32 g/mol.

Molecular Properties

Compound NameCID 123960665
PubChem CID123960665
Molecular FormulaC22H31BN3O3
Molecular Weight396.32 g/mol
Exact Mass396.25
IUPAC Name—
SMILESC[B]c1ccc(CC(C#N)NC(=O)C2(NC(=O)OC(C)(C)C)CCCCC2)cc1
InChIInChI=1S/C22H31BN3O3/c1-21(2,3)29-20(28)26-22(12-6-5-7-13-22)19(27)25-18(15-24)14-16-8-10-17(23-4)11-9-16/h8-11,18H,5-7,12-14H2,1-4H3,(H,25,27)(H,26,28)
InChIKeyOEZRXINRBLALEX-UHFFFAOYSA-N
XLogP2.84
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[[(1S)-1-cyano-2-[4-(2-methyl-6-oxo-1H-pyridin-3-yl)phenyl]ethyl]carbamoyl]cycloheptyl]carbamate
CID 123419644
tert-butyl N-[4-[[1-cyano-2-(2,3-dihydro-1H-inden-5-yl)ethyl]carbamoyl]oxan-4-yl]carbamate
CID 167103173
tert-butyl N-[4-[[(1S)-1-cyano-2-[4-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamate
CID 59568629
tert-butyl N-[(1S)-1-cyano-2-(4-methylphenyl)ethyl]carbamate
CID 138645608
tert-butyl N-[4-[[1-cyano-2-(8-cyano-6H-benzo[c]chromen-3-yl)ethyl]carbamoyl]oxan-4-yl]carbamate
CID 170281316
tert-butyl N-[1-[2-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]amino]-2-oxoethyl]cyclohexyl]carbamate
CID 170754175
ethyl (2S)-3-(4-methoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]propanoate
CID 10598956
tert-butyl N-[4-[[(1S)-1-cyano-2-[4-(7-hydroxy-6-methylpyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamate
CID 91324927
tert-butyl N-[1-[(1-cyanocyclopropyl)carbamoyl]cycloheptyl]carbamate
CID 140895251
tert-butyl N-[4-[[(1S)-1-cyano-2-(1-oxo-2-phenyl-3,4-dihydroisoquinolin-6-yl)ethyl]carbamoyl]oxan-4-yl]carbamate
CID 167103662
butyl (2S)-3-(4-methoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]propanoate
CID 10528045
methyl 4-[1-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]ethyl]benzoate
CID 174186419

Frequently Asked Questions

What is the IUPAC name of CID 123960665?
The IUPAC name of CID 123960665 (CID 123960665) is not available.
What is the SMILES notation for CID 123960665?
The canonical SMILES for CID 123960665 is C[B]c1ccc(CC(C#N)NC(=O)C2(NC(=O)OC(C)(C)C)CCCCC2)cc1.
What is the InChIKey of CID 123960665?
The InChIKey is OEZRXINRBLALEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BN3O3/c1-21(2,3)29-20(28)26-22(12-6-5-7-13-22)19(27)25-18(15-24)14-16-8-10-17(23-4)11-9-16/h8-11,18H,5-7,12-14H2,1-4H3,(H,25,27)(H,26,28).
What are the key properties of CID 123960665?
CID 123960665 has a molecular weight of 396.32 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123960665 is sourced from PubChem (CID 123960665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).