ethyl N-benzyl-N-[6,7-dimethoxy-2-methyl-1-(5-oxopenta-1,3-dienylcarbamoyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate

C28H33N3O6 — CID 173218149

IUPACethyl N-benzyl-N-[6,7-dimethoxy-2-methyl-1-(5-oxopenta-1,3-dienylcarbamoyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate
SMILESCCOC(=O)N(Cc1ccccc1)C1CC(C)N(C(=O)NC=CC=CC=O)c2cc(OC)c(OC)cc21
InChIInChI=1S/C28H33N3O6/c1-5-37-28(34)30(19-21-12-8-6-9-13-21)23-16-20(2)31(27(33)29-14-10-7-11-15-32)24-18-26(36-4)25(35-3)17-22(23)24/h6-15,17-18,20,23H,5,16,19H2,1-4H3,(H,29,33)
InChIKeyNYYXVDOJTGUWSA-UHFFFAOYSA-N
MW507.59 g/mol
LogP4.98
Rot. Bonds9

About ethyl N-benzyl-N-[6,7-dimethoxy-2-methyl-1-(5-oxopenta-1,3-dienylcarbamoyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate

ethyl N-benzyl-N-[6,7-dimethoxy-2-methyl-1-(5-oxopenta-1,3-dienylcarbamoyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate (PubChem CID 173218149) has the molecular formula C28H33N3O6 and a molecular weight of 507.59 g/mol. Its IUPAC name is ethyl N-benzyl-N-[6,7-dimethoxy-2-methyl-1-(5-oxopenta-1,3-dienylcarbamoyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate.

Molecular Properties

Compound Nameethyl N-benzyl-N-[6,7-dimethoxy-2-methyl-1-(5-oxopenta-1,3-dienylcarbamoyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate
PubChem CID173218149
Molecular FormulaC28H33N3O6
Molecular Weight507.59 g/mol
Exact Mass507.24
IUPAC Nameethyl N-benzyl-N-[6,7-dimethoxy-2-methyl-1-(5-oxopenta-1,3-dienylcarbamoyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate
SMILESCCOC(=O)N(Cc1ccccc1)C1CC(C)N(C(=O)NC=CC=CC=O)c2cc(OC)c(OC)cc21
InChIInChI=1S/C28H33N3O6/c1-5-37-28(34)30(19-21-12-8-6-9-13-21)23-16-20(2)31(27(33)29-14-10-7-11-15-32)24-18-26(36-4)25(35-3)17-22(23)24/h6-15,17-18,20,23H,5,16,19H2,1-4H3,(H,29,33)
InChIKeyNYYXVDOJTGUWSA-UHFFFAOYSA-N
XLogP4.98
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54057451
prop-2-enyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54360041
phenyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54283190
ethyl (2R,4S)-4-[benzyl(phenylmethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54555580
tert-butyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54495400
(2S,4S)-4-[benzyl(ethoxycarbonyl)amino]-2-ethyl-6,7-dimethoxy-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 70250522
ethyl 4-[(3-cyanophenyl)methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57146295
ethyl 6,7-dimethoxy-4-[methoxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57035881
ethyl 6,7-dimethoxy-4-[methoxycarbonyl-[(4-nitrophenyl)methyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57279865
ethyl (2R,4S)-4-[(3,5-difluorophenyl)methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54150192
ethyl 4-[benzyl(trifluoromethylsulfonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57103854
ethyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 91378149

Frequently Asked Questions

What is the IUPAC name of ethyl N-benzyl-N-[6,7-dimethoxy-2-methyl-1-(5-oxopenta-1,3-dienylcarbamoyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate?
The IUPAC name of ethyl N-benzyl-N-[6,7-dimethoxy-2-methyl-1-(5-oxopenta-1,3-dienylcarbamoyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate (CID 173218149) is ethyl N-benzyl-N-[6,7-dimethoxy-2-methyl-1-(5-oxopenta-1,3-dienylcarbamoyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate.
What is the SMILES notation for ethyl N-benzyl-N-[6,7-dimethoxy-2-methyl-1-(5-oxopenta-1,3-dienylcarbamoyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate?
The canonical SMILES for ethyl N-benzyl-N-[6,7-dimethoxy-2-methyl-1-(5-oxopenta-1,3-dienylcarbamoyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate is CCOC(=O)N(Cc1ccccc1)C1CC(C)N(C(=O)NC=CC=CC=O)c2cc(OC)c(OC)cc21.
What is the InChIKey of ethyl N-benzyl-N-[6,7-dimethoxy-2-methyl-1-(5-oxopenta-1,3-dienylcarbamoyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate?
The InChIKey is NYYXVDOJTGUWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O6/c1-5-37-28(34)30(19-21-12-8-6-9-13-21)23-16-20(2)31(27(33)29-14-10-7-11-15-32)24-18-26(36-4)25(35-3)17-22(23)24/h6-15,17-18,20,23H,5,16,19H2,1-4H3,(H,29,33).
What are the key properties of ethyl N-benzyl-N-[6,7-dimethoxy-2-methyl-1-(5-oxopenta-1,3-dienylcarbamoyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate?
ethyl N-benzyl-N-[6,7-dimethoxy-2-methyl-1-(5-oxopenta-1,3-dienylcarbamoyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate has a molecular weight of 507.59 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-benzyl-N-[6,7-dimethoxy-2-methyl-1-(5-oxopenta-1,3-dienylcarbamoyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate is sourced from PubChem (CID 173218149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).