CID 122172742

C25H29N3O3 — CID 122172742

IUPAC—
SMILESCN1C(=O)C2(NC1N)c1cc(OCC3CC3)ccc1OC21CCc2ccccc2CC1
InChIInChI=1S/C25H29N3O3/c1-28-22(29)25(27-23(28)26)20-14-19(30-15-16-6-7-16)8-9-21(20)31-24(25)12-10-17-4-2-3-5-18(17)11-13-24/h2-5,8-9,14,16,23,27H,6-7,10-13,15,26H2,1H3
InChIKeyTWHWYAHQBVYGMP-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.68
Rot. Bonds3

About CID 122172742

CID 122172742 (PubChem CID 122172742) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol.

Molecular Properties

Compound NameCID 122172742
PubChem CID122172742
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name—
SMILESCN1C(=O)C2(NC1N)c1cc(OCC3CC3)ccc1OC21CCc2ccccc2CC1
InChIInChI=1S/C25H29N3O3/c1-28-22(29)25(27-23(28)26)20-14-19(30-15-16-6-7-16)8-9-21(20)31-24(25)12-10-17-4-2-3-5-18(17)11-13-24/h2-5,8-9,14,16,23,27H,6-7,10-13,15,26H2,1H3
InChIKeyTWHWYAHQBVYGMP-UHFFFAOYSA-N
XLogP2.68
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 122172742?
The IUPAC name of CID 122172742 (CID 122172742) is not available.
What is the SMILES notation for CID 122172742?
The canonical SMILES for CID 122172742 is CN1C(=O)C2(NC1N)c1cc(OCC3CC3)ccc1OC21CCc2ccccc2CC1.
What is the InChIKey of CID 122172742?
The InChIKey is TWHWYAHQBVYGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-28-22(29)25(27-23(28)26)20-14-19(30-15-16-6-7-16)8-9-21(20)31-24(25)12-10-17-4-2-3-5-18(17)11-13-24/h2-5,8-9,14,16,23,27H,6-7,10-13,15,26H2,1H3.
What are the key properties of CID 122172742?
CID 122172742 has a molecular weight of 419.53 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 122172742 is sourced from PubChem (CID 122172742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).