1-adamantyl-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone

C27H32N2O — CID 29056322

IUPAC1-adamantyl-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone
SMILESC[C@@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H32N2O/c1-18-11-24(28-22-7-3-2-4-8-22)23-9-5-6-10-25(23)29(18)26(30)27-15-19-12-20(16-27)14-21(13-19)17-27/h2-10,18-21,24,28H,11-17H2,1H3/t18-,19?,20?,21?,24+,27?/m1/s1
InChIKeyONMPJPDLMWYGCQ-FPLDTUOSSA-N
MW400.57 g/mol
LogP6.18
Rot. Bonds3

About 1-adamantyl-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone

1-adamantyl-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone (PubChem CID 29056322) has the molecular formula C27H32N2O and a molecular weight of 400.57 g/mol. Its IUPAC name is 1-adamantyl-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone.

Molecular Properties

Compound Name1-adamantyl-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone
PubChem CID29056322
Molecular FormulaC27H32N2O
Molecular Weight400.57 g/mol
Exact Mass400.25
IUPAC Name1-adamantyl-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone
SMILESC[C@@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H32N2O/c1-18-11-24(28-22-7-3-2-4-8-22)23-9-5-6-10-25(23)29(18)26(30)27-15-19-12-20(16-27)14-21(13-19)17-27/h2-10,18-21,24,28H,11-17H2,1H3/t18-,19?,20?,21?,24+,27?/m1/s1
InChIKeyONMPJPDLMWYGCQ-FPLDTUOSSA-N
XLogP6.18
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.57
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-adamantyl-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone with MolForge

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Related Compounds

1-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2,2-dimethylpropan-1-one
CID 695224
1-[(2R,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
CID 6545672
[(2S,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(2-fluorophenyl)methanone
CID 1048856
[(2R,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-thiophen-2-ylmethanone
CID 713549
(4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-bromophenyl)methanone
CID 2843974
4-[(2S,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-oxobutanoate
CID 7283388
1-[(2R,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-thiophen-2-ylethanone
CID 7381090
(4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-methoxyphenyl)methanone
CID 585634
[(2R,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone
CID 1102966
1-(4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)nonan-1-one
CID 3613081
1-[(2R,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 1068528
[(2S,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(2-nitrophenyl)methanone
CID 1114768

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone?
The IUPAC name of 1-adamantyl-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone (CID 29056322) is 1-adamantyl-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone.
What is the SMILES notation for 1-adamantyl-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone?
The canonical SMILES for 1-adamantyl-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone is C[C@@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone?
The InChIKey is ONMPJPDLMWYGCQ-FPLDTUOSSA-N. The full InChI is InChI=1S/C27H32N2O/c1-18-11-24(28-22-7-3-2-4-8-22)23-9-5-6-10-25(23)29(18)26(30)27-15-19-12-20(16-27)14-21(13-19)17-27/h2-10,18-21,24,28H,11-17H2,1H3/t18-,19?,20?,21?,24+,27?/m1/s1.
What are the key properties of 1-adamantyl-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone?
1-adamantyl-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone has a molecular weight of 400.57 g/mol, XLogP of 6.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone is sourced from PubChem (CID 29056322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).