methyl 4-[(2S,4R)-1-acetyl-4-(4-tert-butylanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate

C30H34N2O3 — CID 118719864

IUPACmethyl 4-[(2S,4R)-1-acetyl-4-(4-tert-butylanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3c(c2)[C@H](Nc2ccc(C(C)(C)C)cc2)C[C@H](C)N3C(C)=O)cc1
InChIInChI=1S/C30H34N2O3/c1-19-17-27(31-25-14-12-24(13-15-25)30(3,4)5)26-18-23(11-16-28(26)32(19)20(2)33)21-7-9-22(10-8-21)29(34)35-6/h7-16,18-19,27,31H,17H2,1-6H3/t19-,27+/m0/s1
InChIKeyLSWFCIPBUIBLDW-UZTOHYMASA-N
MW470.61 g/mol
LogP6.74
Rot. Bonds4

About methyl 4-[(2S,4R)-1-acetyl-4-(4-tert-butylanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate

methyl 4-[(2S,4R)-1-acetyl-4-(4-tert-butylanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate (PubChem CID 118719864) has the molecular formula C30H34N2O3 and a molecular weight of 470.61 g/mol. Its IUPAC name is methyl 4-[(2S,4R)-1-acetyl-4-(4-tert-butylanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S,4R)-1-acetyl-4-(4-tert-butylanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate
PubChem CID118719864
Molecular FormulaC30H34N2O3
Molecular Weight470.61 g/mol
Exact Mass470.26
IUPAC Namemethyl 4-[(2S,4R)-1-acetyl-4-(4-tert-butylanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3c(c2)[C@H](Nc2ccc(C(C)(C)C)cc2)C[C@H](C)N3C(C)=O)cc1
InChIInChI=1S/C30H34N2O3/c1-19-17-27(31-25-14-12-24(13-15-25)30(3,4)5)26-18-23(11-16-28(26)32(19)20(2)33)21-7-9-22(10-8-21)29(34)35-6/h7-16,18-19,27,31H,17H2,1-6H3/t19-,27+/m0/s1
InChIKeyLSWFCIPBUIBLDW-UZTOHYMASA-N
XLogP6.74
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,4R)-1-acetyl-4-(4-tert-butylanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate?
The IUPAC name of methyl 4-[(2S,4R)-1-acetyl-4-(4-tert-butylanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate (CID 118719864) is methyl 4-[(2S,4R)-1-acetyl-4-(4-tert-butylanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S,4R)-1-acetyl-4-(4-tert-butylanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate?
The canonical SMILES for methyl 4-[(2S,4R)-1-acetyl-4-(4-tert-butylanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate is COC(=O)c1ccc(-c2ccc3c(c2)[C@H](Nc2ccc(C(C)(C)C)cc2)C[C@H](C)N3C(C)=O)cc1.
What is the InChIKey of methyl 4-[(2S,4R)-1-acetyl-4-(4-tert-butylanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate?
The InChIKey is LSWFCIPBUIBLDW-UZTOHYMASA-N. The full InChI is InChI=1S/C30H34N2O3/c1-19-17-27(31-25-14-12-24(13-15-25)30(3,4)5)26-18-23(11-16-28(26)32(19)20(2)33)21-7-9-22(10-8-21)29(34)35-6/h7-16,18-19,27,31H,17H2,1-6H3/t19-,27+/m0/s1.
What are the key properties of methyl 4-[(2S,4R)-1-acetyl-4-(4-tert-butylanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate?
methyl 4-[(2S,4R)-1-acetyl-4-(4-tert-butylanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate has a molecular weight of 470.61 g/mol, XLogP of 6.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S,4R)-1-acetyl-4-(4-tert-butylanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate is sourced from PubChem (CID 118719864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).