3-[cyclohexyl(methyl)amino]-4-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]cyclobut-3-ene-1,2-dione

C27H29Cl2N3O2 — CID 11533367

IUPAC3-[cyclohexyl(methyl)amino]-4-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]cyclobut-3-ene-1,2-dione
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(Nc3c(N(C)C4CCCCC4)c(=O)c3=O)cc2)C1
InChIInChI=1S/C27H29Cl2N3O2/c1-31-14-21(20-12-17(28)13-23(29)22(20)15-31)16-8-10-18(11-9-16)30-24-25(27(34)26(24)33)32(2)19-6-4-3-5-7-19/h8-13,19,21,30H,3-7,14-15H2,1-2H3
InChIKeyMOHNRDKNIFTEEU-UHFFFAOYSA-N
MW498.45 g/mol
LogP5.68
Rot. Bonds5

About 3-[cyclohexyl(methyl)amino]-4-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]cyclobut-3-ene-1,2-dione

3-[cyclohexyl(methyl)amino]-4-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]cyclobut-3-ene-1,2-dione (PubChem CID 11533367) has the molecular formula C27H29Cl2N3O2 and a molecular weight of 498.45 g/mol. Its IUPAC name is 3-[cyclohexyl(methyl)amino]-4-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[cyclohexyl(methyl)amino]-4-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]cyclobut-3-ene-1,2-dione
PubChem CID11533367
Molecular FormulaC27H29Cl2N3O2
Molecular Weight498.45 g/mol
Exact Mass497.16
IUPAC Name3-[cyclohexyl(methyl)amino]-4-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]cyclobut-3-ene-1,2-dione
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(Nc3c(N(C)C4CCCCC4)c(=O)c3=O)cc2)C1
InChIInChI=1S/C27H29Cl2N3O2/c1-31-14-21(20-12-17(28)13-23(29)22(20)15-31)16-8-10-18(11-9-16)30-24-25(27(34)26(24)33)32(2)19-6-4-3-5-7-19/h8-13,19,21,30H,3-7,14-15H2,1-2H3
InChIKeyMOHNRDKNIFTEEU-UHFFFAOYSA-N
XLogP5.68
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.45
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclohexyl(methyl)amino]-4-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[cyclohexyl(methyl)amino]-4-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]cyclobut-3-ene-1,2-dione (CID 11533367) is 3-[cyclohexyl(methyl)amino]-4-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[cyclohexyl(methyl)amino]-4-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[cyclohexyl(methyl)amino]-4-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]cyclobut-3-ene-1,2-dione is CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(Nc3c(N(C)C4CCCCC4)c(=O)c3=O)cc2)C1.
What is the InChIKey of 3-[cyclohexyl(methyl)amino]-4-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]cyclobut-3-ene-1,2-dione?
The InChIKey is MOHNRDKNIFTEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O2/c1-31-14-21(20-12-17(28)13-23(29)22(20)15-31)16-8-10-18(11-9-16)30-24-25(27(34)26(24)33)32(2)19-6-4-3-5-7-19/h8-13,19,21,30H,3-7,14-15H2,1-2H3.
What are the key properties of 3-[cyclohexyl(methyl)amino]-4-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]cyclobut-3-ene-1,2-dione?
3-[cyclohexyl(methyl)amino]-4-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]cyclobut-3-ene-1,2-dione has a molecular weight of 498.45 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohexyl(methyl)amino]-4-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 11533367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).