CID 145059101

C22H24ClN3O4 — CID 145059101

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(-c3cncc(Cl)c3)cc1C21N=C(N)OC1(O)O
InChIInChI=1S/C22H24ClN3O4/c1-29-17-4-6-20(7-5-17)10-14-3-2-13(15-8-16(23)12-25-11-15)9-18(14)21(20)22(27,28)30-19(24)26-21/h2-3,8-9,11-12,17,27-28H,4-7,10H2,1H3,(H2,24,26)
InChIKeyIUZRYOAFNHODPB-UHFFFAOYSA-N
MW429.90 g/mol
LogP2.71
Rot. Bonds2

About CID 145059101

CID 145059101 (PubChem CID 145059101) has the molecular formula C22H24ClN3O4 and a molecular weight of 429.90 g/mol.

Molecular Properties

Compound NameCID 145059101
PubChem CID145059101
Molecular FormulaC22H24ClN3O4
Molecular Weight429.90 g/mol
Exact Mass429.15
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(-c3cncc(Cl)c3)cc1C21N=C(N)OC1(O)O
InChIInChI=1S/C22H24ClN3O4/c1-29-17-4-6-20(7-5-17)10-14-3-2-13(15-8-16(23)12-25-11-15)9-18(14)21(20)22(27,28)30-19(24)26-21/h2-3,8-9,11-12,17,27-28H,4-7,10H2,1H3,(H2,24,26)
InChIKeyIUZRYOAFNHODPB-UHFFFAOYSA-N
XLogP2.71
TPSA110.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 145059101?
The IUPAC name of CID 145059101 (CID 145059101) is not available.
What is the SMILES notation for CID 145059101?
The canonical SMILES for CID 145059101 is COC1CCC2(CC1)Cc1ccc(-c3cncc(Cl)c3)cc1C21N=C(N)OC1(O)O.
What is the InChIKey of CID 145059101?
The InChIKey is IUZRYOAFNHODPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4/c1-29-17-4-6-20(7-5-17)10-14-3-2-13(15-8-16(23)12-25-11-15)9-18(14)21(20)22(27,28)30-19(24)26-21/h2-3,8-9,11-12,17,27-28H,4-7,10H2,1H3,(H2,24,26).
What are the key properties of CID 145059101?
CID 145059101 has a molecular weight of 429.90 g/mol, XLogP of 2.71, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145059101 is sourced from PubChem (CID 145059101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).