2-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-4-hydroxy-3-pyrrolidin-1-ylcyclobut-2-en-1-one

C24H25Cl2N3O2 — CID 166943714

IUPAC2-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-4-hydroxy-3-pyrrolidin-1-ylcyclobut-2-en-1-one
SMILESCN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(NC3=C(N4CCCC4)C(O)C3=O)c2)C1
InChIInChI=1S/C24H25Cl2N3O2/c1-28-12-18(17-10-15(25)11-20(26)19(17)13-28)14-5-4-6-16(9-14)27-21-22(24(31)23(21)30)29-7-2-3-8-29/h4-6,9-11,18,24,27,31H,2-3,7-8,12-13H2,1H3/t18-,24?/m0/s1
InChIKeyLTRJOEWTDIDQKO-VEXWJQHLSA-N
MW458.39 g/mol
LogP4.23
Rot. Bonds4

About 2-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-4-hydroxy-3-pyrrolidin-1-ylcyclobut-2-en-1-one

2-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-4-hydroxy-3-pyrrolidin-1-ylcyclobut-2-en-1-one (PubChem CID 166943714) has the molecular formula C24H25Cl2N3O2 and a molecular weight of 458.39 g/mol. Its IUPAC name is 2-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-4-hydroxy-3-pyrrolidin-1-ylcyclobut-2-en-1-one.

Molecular Properties

Compound Name2-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-4-hydroxy-3-pyrrolidin-1-ylcyclobut-2-en-1-one
PubChem CID166943714
Molecular FormulaC24H25Cl2N3O2
Molecular Weight458.39 g/mol
Exact Mass457.13
IUPAC Name2-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-4-hydroxy-3-pyrrolidin-1-ylcyclobut-2-en-1-one
SMILESCN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(NC3=C(N4CCCC4)C(O)C3=O)c2)C1
InChIInChI=1S/C24H25Cl2N3O2/c1-28-12-18(17-10-15(25)11-20(26)19(17)13-28)14-5-4-6-16(9-14)27-21-22(24(31)23(21)30)29-7-2-3-8-29/h4-6,9-11,18,24,27,31H,2-3,7-8,12-13H2,1H3/t18-,24?/m0/s1
InChIKeyLTRJOEWTDIDQKO-VEXWJQHLSA-N
XLogP4.23
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-4-hydroxy-3-pyrrolidin-1-ylcyclobut-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-4-hydroxy-3-pyrrolidin-1-ylcyclobut-2-en-1-one?
The IUPAC name of 2-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-4-hydroxy-3-pyrrolidin-1-ylcyclobut-2-en-1-one (CID 166943714) is 2-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-4-hydroxy-3-pyrrolidin-1-ylcyclobut-2-en-1-one.
What is the SMILES notation for 2-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-4-hydroxy-3-pyrrolidin-1-ylcyclobut-2-en-1-one?
The canonical SMILES for 2-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-4-hydroxy-3-pyrrolidin-1-ylcyclobut-2-en-1-one is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(NC3=C(N4CCCC4)C(O)C3=O)c2)C1.
What is the InChIKey of 2-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-4-hydroxy-3-pyrrolidin-1-ylcyclobut-2-en-1-one?
The InChIKey is LTRJOEWTDIDQKO-VEXWJQHLSA-N. The full InChI is InChI=1S/C24H25Cl2N3O2/c1-28-12-18(17-10-15(25)11-20(26)19(17)13-28)14-5-4-6-16(9-14)27-21-22(24(31)23(21)30)29-7-2-3-8-29/h4-6,9-11,18,24,27,31H,2-3,7-8,12-13H2,1H3/t18-,24?/m0/s1.
What are the key properties of 2-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-4-hydroxy-3-pyrrolidin-1-ylcyclobut-2-en-1-one?
2-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-4-hydroxy-3-pyrrolidin-1-ylcyclobut-2-en-1-one has a molecular weight of 458.39 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-4-hydroxy-3-pyrrolidin-1-ylcyclobut-2-en-1-one is sourced from PubChem (CID 166943714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).