CID 122172754

C26H27N3O2 — CID 122172754

IUPAC—
SMILESCC#Cc1ccc2c(c1)C1(N=C(N)N(C(C)C)C1=O)C1(CCc3ccccc3CC1)O2
InChIInChI=1S/C26H27N3O2/c1-4-7-18-10-11-22-21(16-18)26(23(30)29(17(2)3)24(27)28-26)25(31-22)14-12-19-8-5-6-9-20(19)13-15-25/h5-6,8-11,16-17H,12-15H2,1-3H3,(H2,27,28)
InChIKeyOJPNHYJCPVPFPT-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.53
Rot. Bonds1

About CID 122172754

CID 122172754 (PubChem CID 122172754) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol.

Molecular Properties

Compound NameCID 122172754
PubChem CID122172754
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name—
SMILESCC#Cc1ccc2c(c1)C1(N=C(N)N(C(C)C)C1=O)C1(CCc3ccccc3CC1)O2
InChIInChI=1S/C26H27N3O2/c1-4-7-18-10-11-22-21(16-18)26(23(30)29(17(2)3)24(27)28-26)25(31-22)14-12-19-8-5-6-9-20(19)13-15-25/h5-6,8-11,16-17H,12-15H2,1-3H3,(H2,27,28)
InChIKeyOJPNHYJCPVPFPT-UHFFFAOYSA-N
XLogP3.53
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 122172754?
The IUPAC name of CID 122172754 (CID 122172754) is not available.
What is the SMILES notation for CID 122172754?
The canonical SMILES for CID 122172754 is CC#Cc1ccc2c(c1)C1(N=C(N)N(C(C)C)C1=O)C1(CCc3ccccc3CC1)O2.
What is the InChIKey of CID 122172754?
The InChIKey is OJPNHYJCPVPFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-4-7-18-10-11-22-21(16-18)26(23(30)29(17(2)3)24(27)28-26)25(31-22)14-12-19-8-5-6-9-20(19)13-15-25/h5-6,8-11,16-17H,12-15H2,1-3H3,(H2,27,28).
What are the key properties of CID 122172754?
CID 122172754 has a molecular weight of 413.52 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 122172754 is sourced from PubChem (CID 122172754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).