US9000184, 8, isomer 1

C27H30N4O — CID 72714842

IUPAC—
SMILESCC#Cc1cncc(-c2ccc3c(c2)C2(N=C(C)C(N)=N2)C2(CC3)CCC(OC)CC2)c1
InChIInChI=1S/C27H30N4O/c1-4-5-19-14-22(17-29-16-19)21-7-6-20-8-11-26(12-9-23(32-3)10-13-26)27(24(20)15-21)30-18(2)25(28)31-27/h6-7,14-17,23H,8-13H2,1-3H3,(H2,28,31)
InChIKeyRMFCYJGEXZDLRL-UHFFFAOYSA-N
MW426.56 g/mol
LogP4.63
Rot. Bonds2

About US9000184, 8, isomer 1

US9000184, 8, isomer 1 (PubChem CID 72714842) has the molecular formula C27H30N4O and a molecular weight of 426.56 g/mol.

Molecular Properties

Compound NameUS9000184, 8, isomer 1
PubChem CID72714842
Molecular FormulaC27H30N4O
Molecular Weight426.56 g/mol
Exact Mass426.24
IUPAC Name—
SMILESCC#Cc1cncc(-c2ccc3c(c2)C2(N=C(C)C(N)=N2)C2(CC3)CCC(OC)CC2)c1
InChIInChI=1S/C27H30N4O/c1-4-5-19-14-22(17-29-16-19)21-7-6-20-8-11-26(12-9-23(32-3)10-13-26)27(24(20)15-21)30-18(2)25(28)31-27/h6-7,14-17,23H,8-13H2,1-3H3,(H2,28,31)
InChIKeyRMFCYJGEXZDLRL-UHFFFAOYSA-N
XLogP4.63
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
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 US9000184, 8, isomer 1?
The IUPAC name of US9000184, 8, isomer 1 (CID 72714842) is not available.
What is the SMILES notation for US9000184, 8, isomer 1?
The canonical SMILES for US9000184, 8, isomer 1 is CC#Cc1cncc(-c2ccc3c(c2)C2(N=C(C)C(N)=N2)C2(CC3)CCC(OC)CC2)c1.
What is the InChIKey of US9000184, 8, isomer 1?
The InChIKey is RMFCYJGEXZDLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O/c1-4-5-19-14-22(17-29-16-19)21-7-6-20-8-11-26(12-9-23(32-3)10-13-26)27(24(20)15-21)30-18(2)25(28)31-27/h6-7,14-17,23H,8-13H2,1-3H3,(H2,28,31).
What are the key properties of US9000184, 8, isomer 1?
US9000184, 8, isomer 1 has a molecular weight of 426.56 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for US9000184, 8, isomer 1 is sourced from PubChem (CID 72714842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).