ethyl (1'S,3R,4'R,6'S,7'Z,14'S)-9-cyano-5-methyl-14'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxylate

C38H47N5O7 — CID 144570704

IUPACethyl (1'S,3R,4'R,6'S,7'Z,14'S)-9-cyano-5-methyl-14'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxylate
SMILESCCOC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@]3(CCc4c(c(C)nc5ccc(C#N)cc45)O3)C[C@H]1C(=O)N2
InChIInChI=1S/C38H47N5O7/c1-6-48-34(46)38-19-25(38)12-10-8-7-9-11-13-29(41-35(47)50-36(3,4)5)33(45)43-22-37(20-30(43)32(44)42-38)17-16-26-27-18-24(21-39)14-15-28(27)40-23(2)31(26)49-37/h10,12,14-15,18,25,29-30H,6-9,11,13,16-17,19-20,22H2,1-5H3,(H,41,47)(H,42,44)/b12-10-/t25-,29+,30+,37-,38-/m1/s1
InChIKeyDZJVLTGHXCPZGM-BDSZPTALSA-N
MW685.82 g/mol
LogP4.93
Rot. Bonds3

About ethyl (1'S,3R,4'R,6'S,7'Z,14'S)-9-cyano-5-methyl-14'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxylate

ethyl (1'S,3R,4'R,6'S,7'Z,14'S)-9-cyano-5-methyl-14'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxylate (PubChem CID 144570704) has the molecular formula C38H47N5O7 and a molecular weight of 685.82 g/mol. Its IUPAC name is ethyl (1'S,3R,4'R,6'S,7'Z,14'S)-9-cyano-5-methyl-14'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxylate.

Molecular Properties

Compound Nameethyl (1'S,3R,4'R,6'S,7'Z,14'S)-9-cyano-5-methyl-14'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxylate
PubChem CID144570704
Molecular FormulaC38H47N5O7
Molecular Weight685.82 g/mol
Exact Mass685.35
IUPAC Nameethyl (1'S,3R,4'R,6'S,7'Z,14'S)-9-cyano-5-methyl-14'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxylate
SMILESCCOC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@]3(CCc4c(c(C)nc5ccc(C#N)cc45)O3)C[C@H]1C(=O)N2
InChIInChI=1S/C38H47N5O7/c1-6-48-34(46)38-19-25(38)12-10-8-7-9-11-13-29(41-35(47)50-36(3,4)5)33(45)43-22-37(20-30(43)32(44)42-38)17-16-26-27-18-24(21-39)14-15-28(27)40-23(2)31(26)49-37/h10,12,14-15,18,25,29-30H,6-9,11,13,16-17,19-20,22H2,1-5H3,(H,41,47)(H,42,44)/b12-10-/t25-,29+,30+,37-,38-/m1/s1
InChIKeyDZJVLTGHXCPZGM-BDSZPTALSA-N
XLogP4.93
TPSA159.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.82
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (1'S,3R,4'R,6'S,7'Z,14'S)-9-cyano-5-methyl-14'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxylate with MolForge

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Related Compounds

ethyl (1'S,3R,7'Z)-5-methyl-14'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',15'-dioxo-7-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxylate
CID 144570884
tert-butyl N-[(1'S,3R,4'R,7'Z)-5,9-dimethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
CID 144570618
ethyl (1'S,3R,4'R,7'R,8'Z,15'S)-5-methyl-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',16'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene]-4'-carboxylate
CID 144570748
tert-butyl N-[8,9-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
CID 123966642
cyclobutyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfanylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
CID 163824160
ethyl 1-chloro-5-methyl-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',16'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-4'-carboxylate
CID 123978705
cyclopropylmethyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
CID 135340500
cyclobutyl N-[(1'S,3R,4'R,7'Z,14'S)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
CID 147479699
(1-methoxy-2-methylpropan-2-yl) N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(trifluoromethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
CID 90059903
ethyl (7E)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 67106043
ethyl (1R,4S,6S,10S,16Z,18S)-2'-methoxy-6'-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9,10'-trioxospiro[2,8-diazatricyclo[16.3.0.04,8]henicosa-16,20-diene-6,8'-9H-pyrano[2,3-c][1,5]naphthyridine]-1-carboxylate
CID 144571143
tert-butyl N-[(1'S,3R,4'R,7'Z,14'S)-9-chloro-4'-[[(E)-ethylidene-(1-methylcyclopropyl)-λ4-sulfanyl]carbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
CID 144571123

Frequently Asked Questions

What is the IUPAC name of ethyl (1'S,3R,4'R,6'S,7'Z,14'S)-9-cyano-5-methyl-14'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxylate?
The IUPAC name of ethyl (1'S,3R,4'R,6'S,7'Z,14'S)-9-cyano-5-methyl-14'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxylate (CID 144570704) is ethyl (1'S,3R,4'R,6'S,7'Z,14'S)-9-cyano-5-methyl-14'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxylate.
What is the SMILES notation for ethyl (1'S,3R,4'R,6'S,7'Z,14'S)-9-cyano-5-methyl-14'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxylate?
The canonical SMILES for ethyl (1'S,3R,4'R,6'S,7'Z,14'S)-9-cyano-5-methyl-14'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxylate is CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@]3(CCc4c(c(C)nc5ccc(C#N)cc45)O3)C[C@H]1C(=O)N2.
What is the InChIKey of ethyl (1'S,3R,4'R,6'S,7'Z,14'S)-9-cyano-5-methyl-14'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxylate?
The InChIKey is DZJVLTGHXCPZGM-BDSZPTALSA-N. The full InChI is InChI=1S/C38H47N5O7/c1-6-48-34(46)38-19-25(38)12-10-8-7-9-11-13-29(41-35(47)50-36(3,4)5)33(45)43-22-37(20-30(43)32(44)42-38)17-16-26-27-18-24(21-39)14-15-28(27)40-23(2)31(26)49-37/h10,12,14-15,18,25,29-30H,6-9,11,13,16-17,19-20,22H2,1-5H3,(H,41,47)(H,42,44)/b12-10-/t25-,29+,30+,37-,38-/m1/s1.
What are the key properties of ethyl (1'S,3R,4'R,6'S,7'Z,14'S)-9-cyano-5-methyl-14'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxylate?
ethyl (1'S,3R,4'R,6'S,7'Z,14'S)-9-cyano-5-methyl-14'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxylate has a molecular weight of 685.82 g/mol, XLogP of 4.93, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1'S,3R,4'R,6'S,7'Z,14'S)-9-cyano-5-methyl-14'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxylate is sourced from PubChem (CID 144570704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).