CID 156682067

C28H31N3O — CID 156682067

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1N1[C]N(c2ccccc2OCCc2ccccn2)C=C1
InChIInChI=1S/C28H31N3O/c1-21(2)24-11-9-12-25(22(3)4)28(24)31-18-17-30(20-31)26-13-5-6-14-27(26)32-19-15-23-10-7-8-16-29-23/h5-14,16-18,21-22H,15,19H2,1-4H3
InChIKeyVDMRGPDINUTBCK-UHFFFAOYSA-N
MW425.58 g/mol
LogP6.74
Rot. Bonds8

About CID 156682067

CID 156682067 (PubChem CID 156682067) has the molecular formula C28H31N3O and a molecular weight of 425.58 g/mol.

Molecular Properties

Compound NameCID 156682067
PubChem CID156682067
Molecular FormulaC28H31N3O
Molecular Weight425.58 g/mol
Exact Mass425.25
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1N1[C]N(c2ccccc2OCCc2ccccn2)C=C1
InChIInChI=1S/C28H31N3O/c1-21(2)24-11-9-12-25(22(3)4)28(24)31-18-17-30(20-31)26-13-5-6-14-27(26)32-19-15-23-10-7-8-16-29-23/h5-14,16-18,21-22H,15,19H2,1-4H3
InChIKeyVDMRGPDINUTBCK-UHFFFAOYSA-N
XLogP6.74
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.58
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 156682067?
The IUPAC name of CID 156682067 (CID 156682067) is not available.
What is the SMILES notation for CID 156682067?
The canonical SMILES for CID 156682067 is CC(C)c1cccc(C(C)C)c1N1[C]N(c2ccccc2OCCc2ccccn2)C=C1.
What is the InChIKey of CID 156682067?
The InChIKey is VDMRGPDINUTBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O/c1-21(2)24-11-9-12-25(22(3)4)28(24)31-18-17-30(20-31)26-13-5-6-14-27(26)32-19-15-23-10-7-8-16-29-23/h5-14,16-18,21-22H,15,19H2,1-4H3.
What are the key properties of CID 156682067?
CID 156682067 has a molecular weight of 425.58 g/mol, XLogP of 6.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156682067 is sourced from PubChem (CID 156682067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).