CID 145059117

C23H27N3O4 — CID 145059117

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(-c3cncc(C)c3)cc1C21N=C(N)OC1(O)O
InChIInChI=1S/C23H27N3O4/c1-14-9-17(13-25-12-14)15-3-4-16-11-21(7-5-18(29-2)6-8-21)22(19(16)10-15)23(27,28)30-20(24)26-22/h3-4,9-10,12-13,18,27-28H,5-8,11H2,1-2H3,(H2,24,26)
InChIKeyMVDPESRYSANBMB-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.37
Rot. Bonds2

About CID 145059117

CID 145059117 (PubChem CID 145059117) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol.

Molecular Properties

Compound NameCID 145059117
PubChem CID145059117
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(-c3cncc(C)c3)cc1C21N=C(N)OC1(O)O
InChIInChI=1S/C23H27N3O4/c1-14-9-17(13-25-12-14)15-3-4-16-11-21(7-5-18(29-2)6-8-21)22(19(16)10-15)23(27,28)30-20(24)26-22/h3-4,9-10,12-13,18,27-28H,5-8,11H2,1-2H3,(H2,24,26)
InChIKeyMVDPESRYSANBMB-UHFFFAOYSA-N
XLogP2.37
TPSA110.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.37
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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Related Compounds

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3-(4'-methoxy-3,3-dimethylspiro[1H-indene-2,1'-cyclohexane]-5-yl)-5-prop-1-ynylpyridine
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CID 67979593
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CID 67979498
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1-(1-acetyl-4'-methoxy-6-pyridin-3-ylspiro[3H-indene-2,1'-cyclohexane]-1-yl)-2-methylguanidine
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CID 146324392

Frequently Asked Questions

What is the IUPAC name of CID 145059117?
The IUPAC name of CID 145059117 (CID 145059117) is not available.
What is the SMILES notation for CID 145059117?
The canonical SMILES for CID 145059117 is COC1CCC2(CC1)Cc1ccc(-c3cncc(C)c3)cc1C21N=C(N)OC1(O)O.
What is the InChIKey of CID 145059117?
The InChIKey is MVDPESRYSANBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-14-9-17(13-25-12-14)15-3-4-16-11-21(7-5-18(29-2)6-8-21)22(19(16)10-15)23(27,28)30-20(24)26-22/h3-4,9-10,12-13,18,27-28H,5-8,11H2,1-2H3,(H2,24,26).
What are the key properties of CID 145059117?
CID 145059117 has a molecular weight of 409.49 g/mol, XLogP of 2.37, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145059117 is sourced from PubChem (CID 145059117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).