CID 89355889

C25H26BN5O2 — CID 89355889

IUPAC—
SMILES[B]c1cnc2[nH]c(C3=CCN(C(=O)OC(C)(C)C)CC3)cc2c1Nc1ccc2[nH]ccc2c1
InChIInChI=1S/C25H26BN5O2/c1-25(2,3)33-24(32)31-10-7-15(8-11-31)21-13-18-22(19(26)14-28-23(18)30-21)29-17-4-5-20-16(12-17)6-9-27-20/h4-7,9,12-14,27H,8,10-11H2,1-3H3,(H2,28,29,30)
InChIKeySVDMAGKEKAZLFR-UHFFFAOYSA-N
MW439.33 g/mol
LogP4.61
Rot. Bonds3

About CID 89355889

CID 89355889 (PubChem CID 89355889) has the molecular formula C25H26BN5O2 and a molecular weight of 439.33 g/mol.

Molecular Properties

Compound NameCID 89355889
PubChem CID89355889
Molecular FormulaC25H26BN5O2
Molecular Weight439.33 g/mol
Exact Mass439.22
IUPAC Name—
SMILES[B]c1cnc2[nH]c(C3=CCN(C(=O)OC(C)(C)C)CC3)cc2c1Nc1ccc2[nH]ccc2c1
InChIInChI=1S/C25H26BN5O2/c1-25(2,3)33-24(32)31-10-7-15(8-11-31)21-13-18-22(19(26)14-28-23(18)30-21)29-17-4-5-20-16(12-17)6-9-27-20/h4-7,9,12-14,27H,8,10-11H2,1-3H3,(H2,28,29,30)
InChIKeySVDMAGKEKAZLFR-UHFFFAOYSA-N
XLogP4.61
TPSA86.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.33
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89355889?
The IUPAC name of CID 89355889 (CID 89355889) is not available.
What is the SMILES notation for CID 89355889?
The canonical SMILES for CID 89355889 is [B]c1cnc2[nH]c(C3=CCN(C(=O)OC(C)(C)C)CC3)cc2c1Nc1ccc2[nH]ccc2c1.
What is the InChIKey of CID 89355889?
The InChIKey is SVDMAGKEKAZLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BN5O2/c1-25(2,3)33-24(32)31-10-7-15(8-11-31)21-13-18-22(19(26)14-28-23(18)30-21)29-17-4-5-20-16(12-17)6-9-27-20/h4-7,9,12-14,27H,8,10-11H2,1-3H3,(H2,28,29,30).
What are the key properties of CID 89355889?
CID 89355889 has a molecular weight of 439.33 g/mol, XLogP of 4.61, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89355889 is sourced from PubChem (CID 89355889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).