CID 140897845

C26H29N3O2 — CID 140897845

IUPAC—
SMILES[2H]C1([2H])OC(N)=N[C@@]12c1cc(-c3cncc(C#CC)c3)ccc1C[C@@]21CC[C@H](OC)[C@@H](C)C1
InChIInChI=1S/C26H29N3O2/c1-4-5-18-10-21(15-28-14-18)19-6-7-20-13-25(9-8-23(30-3)17(2)12-25)26(22(20)11-19)16-31-24(27)29-26/h6-7,10-11,14-15,17,23H,8-9,12-13,16H2,1-3H3,(H2,27,29)/t17-,23-,25-,26+/m0/s1/i16D2
InChIKeyBXSKVXJDUDYCJA-NEUOACBISA-N
MW417.55 g/mol
LogP4.04
Rot. Bonds2

About CID 140897845

CID 140897845 (PubChem CID 140897845) has the molecular formula C26H29N3O2 and a molecular weight of 417.55 g/mol.

Molecular Properties

Compound NameCID 140897845
PubChem CID140897845
Molecular FormulaC26H29N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name—
SMILES[2H]C1([2H])OC(N)=N[C@@]12c1cc(-c3cncc(C#CC)c3)ccc1C[C@@]21CC[C@H](OC)[C@@H](C)C1
InChIInChI=1S/C26H29N3O2/c1-4-5-18-10-21(15-28-14-18)19-6-7-20-13-25(9-8-23(30-3)17(2)12-25)26(22(20)11-19)16-31-24(27)29-26/h6-7,10-11,14-15,17,23H,8-9,12-13,16H2,1-3H3,(H2,27,29)/t17-,23-,25-,26+/m0/s1/i16D2
InChIKeyBXSKVXJDUDYCJA-NEUOACBISA-N
XLogP4.04
TPSA69.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 140897845?
The IUPAC name of CID 140897845 (CID 140897845) is not available.
What is the SMILES notation for CID 140897845?
The canonical SMILES for CID 140897845 is [2H]C1([2H])OC(N)=N[C@@]12c1cc(-c3cncc(C#CC)c3)ccc1C[C@@]21CC[C@H](OC)[C@@H](C)C1.
What is the InChIKey of CID 140897845?
The InChIKey is BXSKVXJDUDYCJA-NEUOACBISA-N. The full InChI is InChI=1S/C26H29N3O2/c1-4-5-18-10-21(15-28-14-18)19-6-7-20-13-25(9-8-23(30-3)17(2)12-25)26(22(20)11-19)16-31-24(27)29-26/h6-7,10-11,14-15,17,23H,8-9,12-13,16H2,1-3H3,(H2,27,29)/t17-,23-,25-,26+/m0/s1/i16D2.
What are the key properties of CID 140897845?
CID 140897845 has a molecular weight of 417.55 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140897845 is sourced from PubChem (CID 140897845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).