CID 145168215

C27H34B2ClN3O4 — CID 145168215

IUPAC—
SMILES[B]C([B])(Oc1cc2c(=O)n(CC)c3c(C)nccc3c2cc1Cl)C(C)(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H34B2ClN3O4/c1-9-33-22-16(4)31-11-10-17(22)18-12-20(30)21(13-19(18)23(33)34)36-27(28,29)26(8,14-15(2)3)32-24(35)37-25(5,6)7/h10-13,15H,9,14H2,1-8H3,(H,32,35)
InChIKeyZVERIONOECIGTH-UHFFFAOYSA-N
MW521.66 g/mol
LogP5.23
Rot. Bonds7

About CID 145168215

CID 145168215 (PubChem CID 145168215) has the molecular formula C27H34B2ClN3O4 and a molecular weight of 521.66 g/mol.

Molecular Properties

Compound NameCID 145168215
PubChem CID145168215
Molecular FormulaC27H34B2ClN3O4
Molecular Weight521.66 g/mol
Exact Mass521.24
IUPAC Name—
SMILES[B]C([B])(Oc1cc2c(=O)n(CC)c3c(C)nccc3c2cc1Cl)C(C)(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H34B2ClN3O4/c1-9-33-22-16(4)31-11-10-17(22)18-12-20(30)21(13-19(18)23(33)34)36-27(28,29)26(8,14-15(2)3)32-24(35)37-25(5,6)7/h10-13,15H,9,14H2,1-8H3,(H,32,35)
InChIKeyZVERIONOECIGTH-UHFFFAOYSA-N
XLogP5.23
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 145168215?
The IUPAC name of CID 145168215 (CID 145168215) is not available.
What is the SMILES notation for CID 145168215?
The canonical SMILES for CID 145168215 is [B]C([B])(Oc1cc2c(=O)n(CC)c3c(C)nccc3c2cc1Cl)C(C)(CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of CID 145168215?
The InChIKey is ZVERIONOECIGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34B2ClN3O4/c1-9-33-22-16(4)31-11-10-17(22)18-12-20(30)21(13-19(18)23(33)34)36-27(28,29)26(8,14-15(2)3)32-24(35)37-25(5,6)7/h10-13,15H,9,14H2,1-8H3,(H,32,35).
What are the key properties of CID 145168215?
CID 145168215 has a molecular weight of 521.66 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145168215 is sourced from PubChem (CID 145168215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).