N-(4-chlorophenyl)-N-[(2R,4S)-1-(4-methoxybenzoyl)-2,7-dimethyl-3,4-dihydro-2H-quinolin-4-yl]acetamide

C27H27ClN2O3 — CID 21093161

IUPACN-(4-chlorophenyl)-N-[(2R,4S)-1-(4-methoxybenzoyl)-2,7-dimethyl-3,4-dihydro-2H-quinolin-4-yl]acetamide
SMILESCOc1ccc(C(=O)N2c3cc(C)ccc3[C@@H](N(C(C)=O)c3ccc(Cl)cc3)C[C@H]2C)cc1
InChIInChI=1S/C27H27ClN2O3/c1-17-5-14-24-25(15-17)29(27(32)20-6-12-23(33-4)13-7-20)18(2)16-26(24)30(19(3)31)22-10-8-21(28)9-11-22/h5-15,18,26H,16H2,1-4H3/t18-,26+/m1/s1
InChIKeyIDURQBPPDRVBSW-DWXRJYCRSA-N
MW462.98 g/mol
LogP6.19
Rot. Bonds4

About N-(4-chlorophenyl)-N-[(2R,4S)-1-(4-methoxybenzoyl)-2,7-dimethyl-3,4-dihydro-2H-quinolin-4-yl]acetamide

N-(4-chlorophenyl)-N-[(2R,4S)-1-(4-methoxybenzoyl)-2,7-dimethyl-3,4-dihydro-2H-quinolin-4-yl]acetamide (PubChem CID 21093161) has the molecular formula C27H27ClN2O3 and a molecular weight of 462.98 g/mol. Its IUPAC name is N-(4-chlorophenyl)-N-[(2R,4S)-1-(4-methoxybenzoyl)-2,7-dimethyl-3,4-dihydro-2H-quinolin-4-yl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-N-[(2R,4S)-1-(4-methoxybenzoyl)-2,7-dimethyl-3,4-dihydro-2H-quinolin-4-yl]acetamide
PubChem CID21093161
Molecular FormulaC27H27ClN2O3
Molecular Weight462.98 g/mol
Exact Mass462.17
IUPAC NameN-(4-chlorophenyl)-N-[(2R,4S)-1-(4-methoxybenzoyl)-2,7-dimethyl-3,4-dihydro-2H-quinolin-4-yl]acetamide
SMILESCOc1ccc(C(=O)N2c3cc(C)ccc3[C@@H](N(C(C)=O)c3ccc(Cl)cc3)C[C@H]2C)cc1
InChIInChI=1S/C27H27ClN2O3/c1-17-5-14-24-25(15-17)29(27(32)20-6-12-23(33-4)13-7-20)18(2)16-26(24)30(19(3)31)22-10-8-21(28)9-11-22/h5-15,18,26H,16H2,1-4H3/t18-,26+/m1/s1
InChIKeyIDURQBPPDRVBSW-DWXRJYCRSA-N
XLogP6.19
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.98
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-N-[(2R,4S)-1-(4-methoxybenzoyl)-2,7-dimethyl-3,4-dihydro-2H-quinolin-4-yl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-N-[(2R,4S)-1-(4-methoxybenzoyl)-2,7-dimethyl-3,4-dihydro-2H-quinolin-4-yl]acetamide (CID 21093161) is N-(4-chlorophenyl)-N-[(2R,4S)-1-(4-methoxybenzoyl)-2,7-dimethyl-3,4-dihydro-2H-quinolin-4-yl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-N-[(2R,4S)-1-(4-methoxybenzoyl)-2,7-dimethyl-3,4-dihydro-2H-quinolin-4-yl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-N-[(2R,4S)-1-(4-methoxybenzoyl)-2,7-dimethyl-3,4-dihydro-2H-quinolin-4-yl]acetamide is COc1ccc(C(=O)N2c3cc(C)ccc3[C@@H](N(C(C)=O)c3ccc(Cl)cc3)C[C@H]2C)cc1.
What is the InChIKey of N-(4-chlorophenyl)-N-[(2R,4S)-1-(4-methoxybenzoyl)-2,7-dimethyl-3,4-dihydro-2H-quinolin-4-yl]acetamide?
The InChIKey is IDURQBPPDRVBSW-DWXRJYCRSA-N. The full InChI is InChI=1S/C27H27ClN2O3/c1-17-5-14-24-25(15-17)29(27(32)20-6-12-23(33-4)13-7-20)18(2)16-26(24)30(19(3)31)22-10-8-21(28)9-11-22/h5-15,18,26H,16H2,1-4H3/t18-,26+/m1/s1.
What are the key properties of N-(4-chlorophenyl)-N-[(2R,4S)-1-(4-methoxybenzoyl)-2,7-dimethyl-3,4-dihydro-2H-quinolin-4-yl]acetamide?
N-(4-chlorophenyl)-N-[(2R,4S)-1-(4-methoxybenzoyl)-2,7-dimethyl-3,4-dihydro-2H-quinolin-4-yl]acetamide has a molecular weight of 462.98 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-N-[(2R,4S)-1-(4-methoxybenzoyl)-2,7-dimethyl-3,4-dihydro-2H-quinolin-4-yl]acetamide is sourced from PubChem (CID 21093161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).