CID 167500510

C20H27BN4O4 — CID 167500510

IUPAC—
SMILES[B]c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(OCCOC)nnc12
InChIInChI=1S/C20H27BN4O4/c1-20(2,3)29-19(26)25-9-7-24(8-10-25)16-6-5-15(21)18-14(16)13-17(22-23-18)28-12-11-27-4/h5-6,13H,7-12H2,1-4H3
InChIKeyPDRFASOEIDLCGS-UHFFFAOYSA-N
MW398.27 g/mol
LogP1.51
Rot. Bonds5

About CID 167500510

CID 167500510 (PubChem CID 167500510) has the molecular formula C20H27BN4O4 and a molecular weight of 398.27 g/mol.

Molecular Properties

Compound NameCID 167500510
PubChem CID167500510
Molecular FormulaC20H27BN4O4
Molecular Weight398.27 g/mol
Exact Mass398.21
IUPAC Name—
SMILES[B]c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(OCCOC)nnc12
InChIInChI=1S/C20H27BN4O4/c1-20(2,3)29-19(26)25-9-7-24(8-10-25)16-6-5-15(21)18-14(16)13-17(22-23-18)28-12-11-27-4/h5-6,13H,7-12H2,1-4H3
InChIKeyPDRFASOEIDLCGS-UHFFFAOYSA-N
XLogP1.51
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.27
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cinnoline-8-carboxylic acid
CID 167500348
tert-butyl 4-(8-bromo-3-iodocinnolin-5-yl)piperazine-1-carboxylate
CID 167500669
2-formyl-3-(2-methoxyethoxy)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 134582851
tert-butyl 4-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate
CID 146327995
tert-butyl 4-[6-iodo-3-(2-methoxyethoxy)-2-pyridinyl]piperazine-1-carboxylate
CID 53252484
tert-butyl 4-[4-(2-methoxyethoxy)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate
CID 58767857
tert-butyl 4-(2,4-difluoro-3-methoxyphenyl)piperazine-1-carboxylate
CID 176811217
tert-butyl 4-(7-carbamoyl-2-methylindazol-4-yl)piperazine-1-carboxylate
CID 167501698
6-methoxy-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridazine-4-carboxylic acid
CID 143755941
tert-butyl 4-(6-methoxypyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 171997599
tert-butyl 4-(6-fluoroquinolin-4-yl)piperazine-1-carboxylate
CID 121318185
tert-butyl 4-[1-(2-methoxyethyl)-2-oxo-3-pyridinyl]piperazine-1-carboxylate
CID 178099214

Frequently Asked Questions

What is the IUPAC name of CID 167500510?
The IUPAC name of CID 167500510 (CID 167500510) is not available.
What is the SMILES notation for CID 167500510?
The canonical SMILES for CID 167500510 is [B]c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(OCCOC)nnc12.
What is the InChIKey of CID 167500510?
The InChIKey is PDRFASOEIDLCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BN4O4/c1-20(2,3)29-19(26)25-9-7-24(8-10-25)16-6-5-15(21)18-14(16)13-17(22-23-18)28-12-11-27-4/h5-6,13H,7-12H2,1-4H3.
What are the key properties of CID 167500510?
CID 167500510 has a molecular weight of 398.27 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167500510 is sourced from PubChem (CID 167500510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).