CID 126590823

C22H24N6O2 — CID 126590823

IUPAC—
SMILESCOc1cc(Nc2ncc3c(n2)N(C)C2(CO3)CC23CCC3)ccc1-c1cn[nH]c1
InChIInChI=1S/C22H24N6O2/c1-28-19-18(30-13-22(28)12-21(22)6-3-7-21)11-23-20(27-19)26-15-4-5-16(17(8-15)29-2)14-9-24-25-10-14/h4-5,8-11H,3,6-7,12-13H2,1-2H3,(H,24,25)(H,23,26,27)
InChIKeyFWKNFPNMHWSWLU-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.76
Rot. Bonds4

About CID 126590823

CID 126590823 (PubChem CID 126590823) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol.

Molecular Properties

Compound NameCID 126590823
PubChem CID126590823
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name—
SMILESCOc1cc(Nc2ncc3c(n2)N(C)C2(CO3)CC23CCC3)ccc1-c1cn[nH]c1
InChIInChI=1S/C22H24N6O2/c1-28-19-18(30-13-22(28)12-21(22)6-3-7-21)11-23-20(27-19)26-15-4-5-16(17(8-15)29-2)14-9-24-25-10-14/h4-5,8-11H,3,6-7,12-13H2,1-2H3,(H,24,25)(H,23,26,27)
InChIKeyFWKNFPNMHWSWLU-UHFFFAOYSA-N
XLogP3.76
TPSA88.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of CID 126590823?
The IUPAC name of CID 126590823 (CID 126590823) is not available.
What is the SMILES notation for CID 126590823?
The canonical SMILES for CID 126590823 is COc1cc(Nc2ncc3c(n2)N(C)C2(CO3)CC23CCC3)ccc1-c1cn[nH]c1.
What is the InChIKey of CID 126590823?
The InChIKey is FWKNFPNMHWSWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-28-19-18(30-13-22(28)12-21(22)6-3-7-21)11-23-20(27-19)26-15-4-5-16(17(8-15)29-2)14-9-24-25-10-14/h4-5,8-11H,3,6-7,12-13H2,1-2H3,(H,24,25)(H,23,26,27).
What are the key properties of CID 126590823?
CID 126590823 has a molecular weight of 404.47 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 126590823 is sourced from PubChem (CID 126590823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).