methyl 6-[[2-[(3S,5S)-3,5-dimethyl-1-adamantyl]acetyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate

C25H34N2O3 — CID 98078342

IUPACmethyl 6-[[2-[(3S,5S)-3,5-dimethyl-1-adamantyl]acetyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1CCCc2cc(NC(=O)CC34CC5C[C@](C)(C3)C[C@](C)(C5)C4)ccc21
InChIInChI=1S/C25H34N2O3/c1-23-10-17-11-24(2,14-23)16-25(12-17,15-23)13-21(28)26-19-6-7-20-18(9-19)5-4-8-27(20)22(29)30-3/h6-7,9,17H,4-5,8,10-16H2,1-3H3,(H,26,28)/t17?,23-,24-,25?/m0/s1
InChIKeyKXTKHVFTXXIWNP-RPLYAUGCSA-N
MW410.56 g/mol
LogP5.53
Rot. Bonds3

About methyl 6-[[2-[(3S,5S)-3,5-dimethyl-1-adamantyl]acetyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate

methyl 6-[[2-[(3S,5S)-3,5-dimethyl-1-adamantyl]acetyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 98078342) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is methyl 6-[[2-[(3S,5S)-3,5-dimethyl-1-adamantyl]acetyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[2-[(3S,5S)-3,5-dimethyl-1-adamantyl]acetyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID98078342
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Namemethyl 6-[[2-[(3S,5S)-3,5-dimethyl-1-adamantyl]acetyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1CCCc2cc(NC(=O)CC34CC5C[C@](C)(C3)C[C@](C)(C5)C4)ccc21
InChIInChI=1S/C25H34N2O3/c1-23-10-17-11-24(2,14-23)16-25(12-17,15-23)13-21(28)26-19-6-7-20-18(9-19)5-4-8-27(20)22(29)30-3/h6-7,9,17H,4-5,8,10-16H2,1-3H3,(H,26,28)/t17?,23-,24-,25?/m0/s1
InChIKeyKXTKHVFTXXIWNP-RPLYAUGCSA-N
XLogP5.53
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 6-[[2-[(3S,5S)-3,5-dimethyl-1-adamantyl]acetyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Related Compounds

methyl 6-chloro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 82473511
2-methoxy-N-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]acetamide
CID 7656750
methyl 6-[(2,3,4-trimethoxybenzoyl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 16766254
2-(3,5-dimethyl-1-adamantyl)-N-(1H-pyrazol-5-yl)acetamide
CID 79988841
2-(3,5-dimethyl-1-adamantyl)-N-[2-[(2S)-1-hydroxypropan-2-yl]-1-oxo-3,4-dihydroisoquinolin-5-yl]acetamide
CID 24894935
2-(3,5-dimethyl-1-adamantyl)-N-methylacetamide
CID 79986924
methyl 6-[[(2R)-2-thiophen-2-ylazetidine-1-carbonyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 125167780
N-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-methylbutanamide
CID 7656487
[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 55469236
2-(3,4-dimethoxyphenyl)-N-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]acetamide
CID 7498752
tert-butyl 6-(azetidin-3-ylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 107242293
N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(5-methyl-1H-pyrrol-3-yl)acetamide
CID 112523515

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-[(3S,5S)-3,5-dimethyl-1-adamantyl]acetyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of methyl 6-[[2-[(3S,5S)-3,5-dimethyl-1-adamantyl]acetyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate (CID 98078342) is methyl 6-[[2-[(3S,5S)-3,5-dimethyl-1-adamantyl]acetyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for methyl 6-[[2-[(3S,5S)-3,5-dimethyl-1-adamantyl]acetyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for methyl 6-[[2-[(3S,5S)-3,5-dimethyl-1-adamantyl]acetyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)N1CCCc2cc(NC(=O)CC34CC5C[C@](C)(C3)C[C@](C)(C5)C4)ccc21.
What is the InChIKey of methyl 6-[[2-[(3S,5S)-3,5-dimethyl-1-adamantyl]acetyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is KXTKHVFTXXIWNP-RPLYAUGCSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-23-10-17-11-24(2,14-23)16-25(12-17,15-23)13-21(28)26-19-6-7-20-18(9-19)5-4-8-27(20)22(29)30-3/h6-7,9,17H,4-5,8,10-16H2,1-3H3,(H,26,28)/t17?,23-,24-,25?/m0/s1.
What are the key properties of methyl 6-[[2-[(3S,5S)-3,5-dimethyl-1-adamantyl]acetyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate?
methyl 6-[[2-[(3S,5S)-3,5-dimethyl-1-adamantyl]acetyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 410.56 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-[(3S,5S)-3,5-dimethyl-1-adamantyl]acetyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 98078342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).