US8865911, 68 Isomer 1

C27H30N4O — CID 57386919

IUPAC—
SMILESCC#Cc1cncc(-c2ccc3c(c2)C2(N=C(N)C(CC)=N2)C2(CCC(OC)CC2)C3)c1
InChIInChI=1S/C27H30N4O/c1-4-6-18-13-21(17-29-16-18)19-7-8-20-15-26(11-9-22(32-3)10-12-26)27(23(20)14-19)30-24(5-2)25(28)31-27/h7-8,13-14,16-17,22H,5,9-12,15H2,1-3H3,(H2,28,31)
InChIKeyCGJQMXWLLKPNOI-UHFFFAOYSA-N
MW426.56 g/mol
LogP4.63
Rot. Bonds3

About US8865911, 68 Isomer 1

US8865911, 68 Isomer 1 (PubChem CID 57386919) has the molecular formula C27H30N4O and a molecular weight of 426.56 g/mol.

Molecular Properties

Compound NameUS8865911, 68 Isomer 1
PubChem CID57386919
Molecular FormulaC27H30N4O
Molecular Weight426.56 g/mol
Exact Mass426.24
IUPAC Name—
SMILESCC#Cc1cncc(-c2ccc3c(c2)C2(N=C(N)C(CC)=N2)C2(CCC(OC)CC2)C3)c1
InChIInChI=1S/C27H30N4O/c1-4-6-18-13-21(17-29-16-18)19-7-8-20-15-26(11-9-22(32-3)10-12-26)27(23(20)14-19)30-24(5-2)25(28)31-27/h7-8,13-14,16-17,22H,5,9-12,15H2,1-3H3,(H2,28,31)
InChIKeyCGJQMXWLLKPNOI-UHFFFAOYSA-N
XLogP4.63
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of US8865911, 68 Isomer 1?
The IUPAC name of US8865911, 68 Isomer 1 (CID 57386919) is not available.
What is the SMILES notation for US8865911, 68 Isomer 1?
The canonical SMILES for US8865911, 68 Isomer 1 is CC#Cc1cncc(-c2ccc3c(c2)C2(N=C(N)C(CC)=N2)C2(CCC(OC)CC2)C3)c1.
What is the InChIKey of US8865911, 68 Isomer 1?
The InChIKey is CGJQMXWLLKPNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O/c1-4-6-18-13-21(17-29-16-18)19-7-8-20-15-26(11-9-22(32-3)10-12-26)27(23(20)14-19)30-24(5-2)25(28)31-27/h7-8,13-14,16-17,22H,5,9-12,15H2,1-3H3,(H2,28,31).
What are the key properties of US8865911, 68 Isomer 1?
US8865911, 68 Isomer 1 has a molecular weight of 426.56 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for US8865911, 68 Isomer 1 is sourced from PubChem (CID 57386919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).