CID 12710746

C21H25N3O — CID 12710746

IUPAC—
SMILESO=C1NC2(CCCCC2)c2nc3ccccc3nc2C12CCCCC2
InChIInChI=1S/C21H25N3O/c25-19-20(11-5-1-6-12-20)17-18(21(24-19)13-7-2-8-14-21)23-16-10-4-3-9-15(16)22-17/h3-4,9-10H,1-2,5-8,11-14H2,(H,24,25)
InChIKeyROXRAGZXAKJLAP-UHFFFAOYSA-N
MW335.45 g/mol
LogP4.12
Rot. Bonds

About CID 12710746

CID 12710746 (PubChem CID 12710746) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol.

Molecular Properties

Compound NameCID 12710746
PubChem CID12710746
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name—
SMILESO=C1NC2(CCCCC2)c2nc3ccccc3nc2C12CCCCC2
InChIInChI=1S/C21H25N3O/c25-19-20(11-5-1-6-12-20)17-18(21(24-19)13-7-2-8-14-21)23-16-10-4-3-9-15(16)22-17/h3-4,9-10H,1-2,5-8,11-14H2,(H,24,25)
InChIKeyROXRAGZXAKJLAP-UHFFFAOYSA-N
XLogP4.12
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of CID 12710746?
The IUPAC name of CID 12710746 (CID 12710746) is not available.
What is the SMILES notation for CID 12710746?
The canonical SMILES for CID 12710746 is O=C1NC2(CCCCC2)c2nc3ccccc3nc2C12CCCCC2.
What is the InChIKey of CID 12710746?
The InChIKey is ROXRAGZXAKJLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O/c25-19-20(11-5-1-6-12-20)17-18(21(24-19)13-7-2-8-14-21)23-16-10-4-3-9-15(16)22-17/h3-4,9-10H,1-2,5-8,11-14H2,(H,24,25).
What are the key properties of CID 12710746?
CID 12710746 has a molecular weight of 335.45 g/mol, XLogP of 4.12, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 12710746 is sourced from PubChem (CID 12710746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).