CID 88971303

C23H29BN2O3 — CID 88971303

IUPAC—
SMILES[B]c1cccc(C(CC(=O)OC)C(C(=O)N(C(C)C)C(C)C)c2cccnc2)c1
InChIInChI=1S/C23H29BN2O3/c1-15(2)26(16(3)4)23(28)22(18-9-7-11-25-14-18)20(13-21(27)29-5)17-8-6-10-19(24)12-17/h6-12,14-16,20,22H,13H2,1-5H3
InChIKeyICFDUJFVTZBIQF-UHFFFAOYSA-N
MW392.31 g/mol
LogP2.95
Rot. Bonds8

About CID 88971303

CID 88971303 (PubChem CID 88971303) has the molecular formula C23H29BN2O3 and a molecular weight of 392.31 g/mol.

Molecular Properties

Compound NameCID 88971303
PubChem CID88971303
Molecular FormulaC23H29BN2O3
Molecular Weight392.31 g/mol
Exact Mass392.23
IUPAC Name—
SMILES[B]c1cccc(C(CC(=O)OC)C(C(=O)N(C(C)C)C(C)C)c2cccnc2)c1
InChIInChI=1S/C23H29BN2O3/c1-15(2)26(16(3)4)23(28)22(18-9-7-11-25-14-18)20(13-21(27)29-5)17-8-6-10-19(24)12-17/h6-12,14-16,20,22H,13H2,1-5H3
InChIKeyICFDUJFVTZBIQF-UHFFFAOYSA-N
XLogP2.95
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.31
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[1-hydroxyethyl(propan-2-yl)amino]-5-oxo-3-phenyl-4-pyridin-3-ylpentanoate
CID 143402411
methyl 5-[di(propan-2-yl)amino]-5-oxo-3,4-diphenylpentanoate
CID 12653729
methyl 4-amino-3-pyridin-3-ylhexanoate
CID 66097725
4-(1,4-dimethyl-5H-tetrazol-5-yl)-3-phenyl-N,N-di(propan-2-yl)-2-pyridin-3-ylbutanamide
CID 163935247
1-O-tert-butyl 5-O-methyl 3-phenyl-2-pyridin-3-ylpentanedioate;methylphosphane
CID 143402441
methyl 3-(1-pyridin-3-ylethylamino)butanoate
CID 43537085
methyl 3-(propan-2-ylamino)-3-pyridin-3-ylpropanoate
CID 140629631
N-methyl-N-propan-2-yl-2-[[(1S)-1-pyridin-3-ylethyl]amino]acetamide
CID 81404782
methyl (3R,4R)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-3,4-diphenylpentanoate
CID 12025473
methyl 3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-3-pyridin-3-ylpropanoate
CID 15544536
methyl 3-(propylamino)-3-pyridin-3-ylpropanoate
CID 65235647
methyl 3-(7-methoxyindol-1-yl)-3-pyridin-3-ylpropanoate
CID 58088426

Frequently Asked Questions

What is the IUPAC name of CID 88971303?
The IUPAC name of CID 88971303 (CID 88971303) is not available.
What is the SMILES notation for CID 88971303?
The canonical SMILES for CID 88971303 is [B]c1cccc(C(CC(=O)OC)C(C(=O)N(C(C)C)C(C)C)c2cccnc2)c1.
What is the InChIKey of CID 88971303?
The InChIKey is ICFDUJFVTZBIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BN2O3/c1-15(2)26(16(3)4)23(28)22(18-9-7-11-25-14-18)20(13-21(27)29-5)17-8-6-10-19(24)12-17/h6-12,14-16,20,22H,13H2,1-5H3.
What are the key properties of CID 88971303?
CID 88971303 has a molecular weight of 392.31 g/mol, XLogP of 2.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88971303 is sourced from PubChem (CID 88971303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).