[(2S,4R)-1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-ethylcarbamic acid

C27H35N3O3 — CID 67194495

IUPAC[(2S,4R)-1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)[C@@H]1C[C@H](C)N(C(C)=O)c2ccc(-c3ccc(CN4CCCCC4)cc3)cc21
InChIInChI=1S/C27H35N3O3/c1-4-29(27(32)33)26-16-19(2)30(20(3)31)25-13-12-23(17-24(25)26)22-10-8-21(9-11-22)18-28-14-6-5-7-15-28/h8-13,17,19,26H,4-7,14-16,18H2,1-3H3,(H,32,33)/t19-,26+/m0/s1
InChIKeyWZLXHGZRWDYFFC-AFMDSPMNSA-N
MW449.60 g/mol
LogP5.53
Rot. Bonds5

About [(2S,4R)-1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-ethylcarbamic acid

[(2S,4R)-1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-ethylcarbamic acid (PubChem CID 67194495) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is [(2S,4R)-1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-ethylcarbamic acid.

Molecular Properties

Compound Name[(2S,4R)-1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-ethylcarbamic acid
PubChem CID67194495
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name[(2S,4R)-1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)[C@@H]1C[C@H](C)N(C(C)=O)c2ccc(-c3ccc(CN4CCCCC4)cc3)cc21
InChIInChI=1S/C27H35N3O3/c1-4-29(27(32)33)26-16-19(2)30(20(3)31)25-13-12-23(17-24(25)26)22-10-8-21(9-11-22)18-28-14-6-5-7-15-28/h8-13,17,19,26H,4-7,14-16,18H2,1-3H3,(H,32,33)/t19-,26+/m0/s1
InChIKeyWZLXHGZRWDYFFC-AFMDSPMNSA-N
XLogP5.53
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R,4S)-1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid
CID 52935021
[1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid
CID 67198790
1-[(2S,4R)-4-amino-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 67195867
[(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid
CID 67193356
1-[(2S,4R)-4-(4-chloroanilino)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118719872
2-methylpropyl N-[(2R,4S)-1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 52932681
1-[2-methyl-4-[(5-methyl-2-pyridinyl)amino]-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 67207683
1-[(2R,4S)-2-methyl-4-[(5-methyl-2-pyridinyl)amino]-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 52932799
[(1S,2S)-1-acetyl-1,2-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid
CID 67194442
[(1S,2S)-1-acetyl-6-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid;dihydrochloride
CID 90096809
formic acid;1-[(2R,4S)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 52932796
[(2S,4R)-1-acetyl-6-(4-formylphenyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid
CID 86669443

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-ethylcarbamic acid?
The IUPAC name of [(2S,4R)-1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-ethylcarbamic acid (CID 67194495) is [(2S,4R)-1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-ethylcarbamic acid.
What is the SMILES notation for [(2S,4R)-1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-ethylcarbamic acid?
The canonical SMILES for [(2S,4R)-1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-ethylcarbamic acid is CCN(C(=O)O)[C@@H]1C[C@H](C)N(C(C)=O)c2ccc(-c3ccc(CN4CCCCC4)cc3)cc21.
What is the InChIKey of [(2S,4R)-1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-ethylcarbamic acid?
The InChIKey is WZLXHGZRWDYFFC-AFMDSPMNSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-4-29(27(32)33)26-16-19(2)30(20(3)31)25-13-12-23(17-24(25)26)22-10-8-21(9-11-22)18-28-14-6-5-7-15-28/h8-13,17,19,26H,4-7,14-16,18H2,1-3H3,(H,32,33)/t19-,26+/m0/s1.
What are the key properties of [(2S,4R)-1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-ethylcarbamic acid?
[(2S,4R)-1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-ethylcarbamic acid has a molecular weight of 449.60 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-ethylcarbamic acid is sourced from PubChem (CID 67194495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).