US9000184, 6, isomer 1

C27H30N4O2 — CID 72714747

IUPAC—
SMILESCOc1cc(C#N)cc(-c2ccc3c(c2)C2(N=C(C)C(N)=N2)C2(CC3)CCC(OC)CC2)c1
InChIInChI=1S/C27H30N4O2/c1-17-25(29)31-27(30-17)24-15-20(21-12-18(16-28)13-23(14-21)33-3)5-4-19(24)6-9-26(27)10-7-22(32-2)8-11-26/h4-5,12-15,22H,6-11H2,1-3H3,(H2,29,31)
InChIKeyOOYVWTJLOZOKAU-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.74
Rot. Bonds3

About US9000184, 6, isomer 1

US9000184, 6, isomer 1 (PubChem CID 72714747) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol.

Molecular Properties

Compound NameUS9000184, 6, isomer 1
PubChem CID72714747
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name—
SMILESCOc1cc(C#N)cc(-c2ccc3c(c2)C2(N=C(C)C(N)=N2)C2(CC3)CCC(OC)CC2)c1
InChIInChI=1S/C27H30N4O2/c1-17-25(29)31-27(30-17)24-15-20(21-12-18(16-28)13-23(14-21)33-3)5-4-19(24)6-9-26(27)10-7-22(32-2)8-11-26/h4-5,12-15,22H,6-11H2,1-3H3,(H2,29,31)
InChIKeyOOYVWTJLOZOKAU-UHFFFAOYSA-N
XLogP4.74
TPSA92.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of US9000184, 6, isomer 1?
The IUPAC name of US9000184, 6, isomer 1 (CID 72714747) is not available.
What is the SMILES notation for US9000184, 6, isomer 1?
The canonical SMILES for US9000184, 6, isomer 1 is COc1cc(C#N)cc(-c2ccc3c(c2)C2(N=C(C)C(N)=N2)C2(CC3)CCC(OC)CC2)c1.
What is the InChIKey of US9000184, 6, isomer 1?
The InChIKey is OOYVWTJLOZOKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-17-25(29)31-27(30-17)24-15-20(21-12-18(16-28)13-23(14-21)33-3)5-4-19(24)6-9-26(27)10-7-22(32-2)8-11-26/h4-5,12-15,22H,6-11H2,1-3H3,(H2,29,31).
What are the key properties of US9000184, 6, isomer 1?
US9000184, 6, isomer 1 has a molecular weight of 442.56 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for US9000184, 6, isomer 1 is sourced from PubChem (CID 72714747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).