CID 58424474

C22H21N5O3 — CID 58424474

IUPAC—
SMILESCN1C(=O)[C@@]2(C[C@@]3(CCCOC3)Oc3ccc(-c4cccc(C#N)n4)cc32)N=C1N
InChIInChI=1S/C22H21N5O3/c1-27-19(28)22(26-20(27)24)12-21(8-3-9-29-13-21)30-18-7-6-14(10-16(18)22)17-5-2-4-15(11-23)25-17/h2,4-7,10H,3,8-9,12-13H2,1H3,(H2,24,26)/t21-,22+/m1/s1
InChIKeyHMBFXADUKAHZTG-YADHBBJMSA-N
MW403.44 g/mol
LogP1.93
Rot. Bonds1

About CID 58424474

CID 58424474 (PubChem CID 58424474) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol.

Molecular Properties

Compound NameCID 58424474
PubChem CID58424474
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name—
SMILESCN1C(=O)[C@@]2(C[C@@]3(CCCOC3)Oc3ccc(-c4cccc(C#N)n4)cc32)N=C1N
InChIInChI=1S/C22H21N5O3/c1-27-19(28)22(26-20(27)24)12-21(8-3-9-29-13-21)30-18-7-6-14(10-16(18)22)17-5-2-4-15(11-23)25-17/h2,4-7,10H,3,8-9,12-13H2,1H3,(H2,24,26)/t21-,22+/m1/s1
InChIKeyHMBFXADUKAHZTG-YADHBBJMSA-N
XLogP1.93
TPSA113.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of CID 58424474?
The IUPAC name of CID 58424474 (CID 58424474) is not available.
What is the SMILES notation for CID 58424474?
The canonical SMILES for CID 58424474 is CN1C(=O)[C@@]2(C[C@@]3(CCCOC3)Oc3ccc(-c4cccc(C#N)n4)cc32)N=C1N.
What is the InChIKey of CID 58424474?
The InChIKey is HMBFXADUKAHZTG-YADHBBJMSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-27-19(28)22(26-20(27)24)12-21(8-3-9-29-13-21)30-18-7-6-14(10-16(18)22)17-5-2-4-15(11-23)25-17/h2,4-7,10H,3,8-9,12-13H2,1H3,(H2,24,26)/t21-,22+/m1/s1.
What are the key properties of CID 58424474?
CID 58424474 has a molecular weight of 403.44 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58424474 is sourced from PubChem (CID 58424474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).