CID 59304034

C27H33N4O6 — CID 59304034

IUPAC—
SMILESCOC1=C(C)C(=O)C2=C(C1=O)C(CNC(=O)C(C)N)N1[CH]C3Cc4cc(C)c(OC)c(O)c4C(N3)C1C2
InChIInChI=1S/C27H33N4O6/c1-11-6-14-7-15-10-31-17(21(30-15)19(14)23(33)25(11)36-4)8-16-20(18(31)9-29-27(35)13(3)28)24(34)26(37-5)12(2)22(16)32/h6,10,13,15,17-18,21,30,33H,7-9,28H2,1-5H3,(H,29,35)
InChIKeyMJOUOMOKNOCXMN-UHFFFAOYSA-N
MW509.58 g/mol
LogP0.72
Rot. Bonds5

About CID 59304034

CID 59304034 (PubChem CID 59304034) has the molecular formula C27H33N4O6 and a molecular weight of 509.58 g/mol.

Molecular Properties

Compound NameCID 59304034
PubChem CID59304034
Molecular FormulaC27H33N4O6
Molecular Weight509.58 g/mol
Exact Mass509.24
IUPAC Name—
SMILESCOC1=C(C)C(=O)C2=C(C1=O)C(CNC(=O)C(C)N)N1[CH]C3Cc4cc(C)c(OC)c(O)c4C(N3)C1C2
InChIInChI=1S/C27H33N4O6/c1-11-6-14-7-15-10-31-17(21(30-15)19(14)23(33)25(11)36-4)8-16-20(18(31)9-29-27(35)13(3)28)24(34)26(37-5)12(2)22(16)32/h6,10,13,15,17-18,21,30,33H,7-9,28H2,1-5H3,(H,29,35)
InChIKeyMJOUOMOKNOCXMN-UHFFFAOYSA-N
XLogP0.72
TPSA143.22 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59304034?
The IUPAC name of CID 59304034 (CID 59304034) is not available.
What is the SMILES notation for CID 59304034?
The canonical SMILES for CID 59304034 is COC1=C(C)C(=O)C2=C(C1=O)C(CNC(=O)C(C)N)N1[CH]C3Cc4cc(C)c(OC)c(O)c4C(N3)C1C2.
What is the InChIKey of CID 59304034?
The InChIKey is MJOUOMOKNOCXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N4O6/c1-11-6-14-7-15-10-31-17(21(30-15)19(14)23(33)25(11)36-4)8-16-20(18(31)9-29-27(35)13(3)28)24(34)26(37-5)12(2)22(16)32/h6,10,13,15,17-18,21,30,33H,7-9,28H2,1-5H3,(H,29,35).
What are the key properties of CID 59304034?
CID 59304034 has a molecular weight of 509.58 g/mol, XLogP of 0.72, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59304034 is sourced from PubChem (CID 59304034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).