CID 46927170

C27H26ClN3O — CID 46927170

IUPAC—
SMILESCN1OC2(N=C1N)c1cc(-c3cccc(Cl)c3)ccc1CC21CCc2ccccc2CC1
InChIInChI=1S/C27H26ClN3O/c1-31-25(29)30-27(32-31)24-16-21(20-7-4-8-23(28)15-20)9-10-22(24)17-26(27)13-11-18-5-2-3-6-19(18)12-14-26/h2-10,15-16H,11-14,17H2,1H3,(H2,29,30)
InChIKeyFTZGJZCAODWJIN-UHFFFAOYSA-N
MW443.98 g/mol
LogP5.47
Rot. Bonds1

About CID 46927170

CID 46927170 (PubChem CID 46927170) has the molecular formula C27H26ClN3O and a molecular weight of 443.98 g/mol.

Molecular Properties

Compound NameCID 46927170
PubChem CID46927170
Molecular FormulaC27H26ClN3O
Molecular Weight443.98 g/mol
Exact Mass443.18
IUPAC Name—
SMILESCN1OC2(N=C1N)c1cc(-c3cccc(Cl)c3)ccc1CC21CCc2ccccc2CC1
InChIInChI=1S/C27H26ClN3O/c1-31-25(29)30-27(32-31)24-16-21(20-7-4-8-23(28)15-20)9-10-22(24)17-26(27)13-11-18-5-2-3-6-19(18)12-14-26/h2-10,15-16H,11-14,17H2,1H3,(H2,29,30)
InChIKeyFTZGJZCAODWJIN-UHFFFAOYSA-N
XLogP5.47
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.98
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 46927170?
The IUPAC name of CID 46927170 (CID 46927170) is not available.
What is the SMILES notation for CID 46927170?
The canonical SMILES for CID 46927170 is CN1OC2(N=C1N)c1cc(-c3cccc(Cl)c3)ccc1CC21CCc2ccccc2CC1.
What is the InChIKey of CID 46927170?
The InChIKey is FTZGJZCAODWJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O/c1-31-25(29)30-27(32-31)24-16-21(20-7-4-8-23(28)15-20)9-10-22(24)17-26(27)13-11-18-5-2-3-6-19(18)12-14-26/h2-10,15-16H,11-14,17H2,1H3,(H2,29,30).
What are the key properties of CID 46927170?
CID 46927170 has a molecular weight of 443.98 g/mol, XLogP of 5.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 46927170 is sourced from PubChem (CID 46927170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).