CID 90056502

C21H21ClN4O3 — CID 90056502

IUPAC—
SMILESCC1(C)Oc2ccc(NC(=O)c3ccc(Cl)cn3)cc2[C@@]2(COC(N)=N2)C12CC2
InChIInChI=1S/C21H21ClN4O3/c1-19(2)20(7-8-20)21(11-28-18(23)26-21)14-9-13(4-6-16(14)29-19)25-17(27)15-5-3-12(22)10-24-15/h3-6,9-10H,7-8,11H2,1-2H3,(H2,23,26)(H,25,27)/t21-/m0/s1
InChIKeySUARPGUFOBBSJS-NRFANRHFSA-N
MW412.88 g/mol
LogP3.48
Rot. Bonds2

About CID 90056502

CID 90056502 (PubChem CID 90056502) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol.

Molecular Properties

Compound NameCID 90056502
PubChem CID90056502
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Name—
SMILESCC1(C)Oc2ccc(NC(=O)c3ccc(Cl)cn3)cc2[C@@]2(COC(N)=N2)C12CC2
InChIInChI=1S/C21H21ClN4O3/c1-19(2)20(7-8-20)21(11-28-18(23)26-21)14-9-13(4-6-16(14)29-19)25-17(27)15-5-3-12(22)10-24-15/h3-6,9-10H,7-8,11H2,1-2H3,(H2,23,26)(H,25,27)/t21-/m0/s1
InChIKeySUARPGUFOBBSJS-NRFANRHFSA-N
XLogP3.48
TPSA98.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 90056502?
The IUPAC name of CID 90056502 (CID 90056502) is not available.
What is the SMILES notation for CID 90056502?
The canonical SMILES for CID 90056502 is CC1(C)Oc2ccc(NC(=O)c3ccc(Cl)cn3)cc2[C@@]2(COC(N)=N2)C12CC2.
What is the InChIKey of CID 90056502?
The InChIKey is SUARPGUFOBBSJS-NRFANRHFSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-19(2)20(7-8-20)21(11-28-18(23)26-21)14-9-13(4-6-16(14)29-19)25-17(27)15-5-3-12(22)10-24-15/h3-6,9-10H,7-8,11H2,1-2H3,(H2,23,26)(H,25,27)/t21-/m0/s1.
What are the key properties of CID 90056502?
CID 90056502 has a molecular weight of 412.88 g/mol, XLogP of 3.48, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90056502 is sourced from PubChem (CID 90056502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).