ethyl 4-[(3-cyanophenyl)methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

C25H29N3O6 — CID 57146295

IUPACethyl 4-[(3-cyanophenyl)methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc(OC)c(OC)cc2C(N(Cc2cccc(C#N)c2)C(=O)OC)CC1C
InChIInChI=1S/C25H29N3O6/c1-6-34-25(30)28-16(2)10-20(19-12-22(31-3)23(32-4)13-21(19)28)27(24(29)33-5)15-18-9-7-8-17(11-18)14-26/h7-9,11-13,16,20H,6,10,15H2,1-5H3
InChIKeySDTAEBJLKMBWRT-UHFFFAOYSA-N
MW467.52 g/mol
LogP4.64
Rot. Bonds6

About ethyl 4-[(3-cyanophenyl)methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

ethyl 4-[(3-cyanophenyl)methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 57146295) has the molecular formula C25H29N3O6 and a molecular weight of 467.52 g/mol. Its IUPAC name is ethyl 4-[(3-cyanophenyl)methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-cyanophenyl)methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID57146295
Molecular FormulaC25H29N3O6
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Nameethyl 4-[(3-cyanophenyl)methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc(OC)c(OC)cc2C(N(Cc2cccc(C#N)c2)C(=O)OC)CC1C
InChIInChI=1S/C25H29N3O6/c1-6-34-25(30)28-16(2)10-20(19-12-22(31-3)23(32-4)13-21(19)28)27(24(29)33-5)15-18-9-7-8-17(11-18)14-26/h7-9,11-13,16,20H,6,10,15H2,1-5H3
InChIKeySDTAEBJLKMBWRT-UHFFFAOYSA-N
XLogP4.64
TPSA101.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[(3-cyanophenyl)methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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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
ethyl 6,7-dimethoxy-4-[methoxycarbonyl-[(4-nitrophenyl)methyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57279865
ethyl 6,7-dimethoxy-4-[methoxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57035881
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
prop-2-enyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54360041
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-butoxy-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57277784
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54405514
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-decoxy-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54346046
methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54093248
ethyl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-methoxy-7-(methoxymethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 86756033
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-[5-(dimethylamino)pentoxy]-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54512380
ethyl 4-[benzyl(trifluoromethylsulfonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57103854

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-cyanophenyl)methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of ethyl 4-[(3-cyanophenyl)methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 57146295) is ethyl 4-[(3-cyanophenyl)methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3-cyanophenyl)methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl 4-[(3-cyanophenyl)methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2cc(OC)c(OC)cc2C(N(Cc2cccc(C#N)c2)C(=O)OC)CC1C.
What is the InChIKey of ethyl 4-[(3-cyanophenyl)methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is SDTAEBJLKMBWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6/c1-6-34-25(30)28-16(2)10-20(19-12-22(31-3)23(32-4)13-21(19)28)27(24(29)33-5)15-18-9-7-8-17(11-18)14-26/h7-9,11-13,16,20H,6,10,15H2,1-5H3.
What are the key properties of ethyl 4-[(3-cyanophenyl)methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
ethyl 4-[(3-cyanophenyl)methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 467.52 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-cyanophenyl)methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 57146295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).