CID 58197994

C27H25Cl2N3O — CID 58197994

IUPAC—
SMILESCN1OC2(N=C1N)c1cc(-c3cc(Cl)cc(Cl)c3)ccc1CC21CCc2ccccc2CC1
InChIInChI=1S/C27H25Cl2N3O/c1-32-25(30)31-27(33-32)24-14-19(21-12-22(28)15-23(29)13-21)6-7-20(24)16-26(27)10-8-17-4-2-3-5-18(17)9-11-26/h2-7,12-15H,8-11,16H2,1H3,(H2,30,31)
InChIKeyLNMMMYCCXOOMDX-UHFFFAOYSA-N
MW478.42 g/mol
LogP6.13
Rot. Bonds1

About CID 58197994

CID 58197994 (PubChem CID 58197994) has the molecular formula C27H25Cl2N3O and a molecular weight of 478.42 g/mol.

Molecular Properties

Compound NameCID 58197994
PubChem CID58197994
Molecular FormulaC27H25Cl2N3O
Molecular Weight478.42 g/mol
Exact Mass477.14
IUPAC Name—
SMILESCN1OC2(N=C1N)c1cc(-c3cc(Cl)cc(Cl)c3)ccc1CC21CCc2ccccc2CC1
InChIInChI=1S/C27H25Cl2N3O/c1-32-25(30)31-27(33-32)24-14-19(21-12-22(28)15-23(29)13-21)6-7-20(24)16-26(27)10-8-17-4-2-3-5-18(17)9-11-26/h2-7,12-15H,8-11,16H2,1H3,(H2,30,31)
InChIKeyLNMMMYCCXOOMDX-UHFFFAOYSA-N
XLogP6.13
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.42
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 58197994?
The IUPAC name of CID 58197994 (CID 58197994) is not available.
What is the SMILES notation for CID 58197994?
The canonical SMILES for CID 58197994 is CN1OC2(N=C1N)c1cc(-c3cc(Cl)cc(Cl)c3)ccc1CC21CCc2ccccc2CC1.
What is the InChIKey of CID 58197994?
The InChIKey is LNMMMYCCXOOMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2N3O/c1-32-25(30)31-27(33-32)24-14-19(21-12-22(28)15-23(29)13-21)6-7-20(24)16-26(27)10-8-17-4-2-3-5-18(17)9-11-26/h2-7,12-15H,8-11,16H2,1H3,(H2,30,31).
What are the key properties of CID 58197994?
CID 58197994 has a molecular weight of 478.42 g/mol, XLogP of 6.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197994 is sourced from PubChem (CID 58197994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).