(1'S,3R,4'R,6'S,7'Z,14'S)-14'-isocyano-5-methyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide

C36H42N4O6S — CID 160517110

IUPAC(1'S,3R,4'R,6'S,7'Z,14'S)-14'-isocyano-5-methyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide
SMILES[C-]#[N+][C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)CC(=O)[C@@H]2C[C@]3(CCc4c(c(C)nc5ccccc45)O3)CN2C1=O
InChIInChI=1S/C36H42N4O6S/c1-23-31-26(25-12-9-10-13-27(25)38-23)15-16-35(46-31)20-29-30(41)21-36(33(43)39-47(44,45)34(2)17-18-34)19-24(36)11-7-5-4-6-8-14-28(37-3)32(42)40(29)22-35/h7,9-13,24,28-29H,4-6,8,14-22H2,1-2H3,(H,39,43)/b11-7-/t24-,28+,29+,35-,36-/m1/s1
InChIKeyPMZRUDNPJLDZDZ-GWBPDDKASA-N
MW658.82 g/mol
LogP4.98
Rot. Bonds3

About (1'S,3R,4'R,6'S,7'Z,14'S)-14'-isocyano-5-methyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide

(1'S,3R,4'R,6'S,7'Z,14'S)-14'-isocyano-5-methyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide (PubChem CID 160517110) has the molecular formula C36H42N4O6S and a molecular weight of 658.82 g/mol. Its IUPAC name is (1'S,3R,4'R,6'S,7'Z,14'S)-14'-isocyano-5-methyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide.

Molecular Properties

Compound Name(1'S,3R,4'R,6'S,7'Z,14'S)-14'-isocyano-5-methyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide
PubChem CID160517110
Molecular FormulaC36H42N4O6S
Molecular Weight658.82 g/mol
Exact Mass658.28
IUPAC Name(1'S,3R,4'R,6'S,7'Z,14'S)-14'-isocyano-5-methyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide
SMILES[C-]#[N+][C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)CC(=O)[C@@H]2C[C@]3(CCc4c(c(C)nc5ccccc45)O3)CN2C1=O
InChIInChI=1S/C36H42N4O6S/c1-23-31-26(25-12-9-10-13-27(25)38-23)15-16-35(46-31)20-29-30(41)21-36(33(43)39-47(44,45)34(2)17-18-34)19-24(36)11-7-5-4-6-8-14-28(37-3)32(42)40(29)22-35/h7,9-13,24,28-29H,4-6,8,14-22H2,1-2H3,(H,39,43)/b11-7-/t24-,28+,29+,35-,36-/m1/s1
InChIKeyPMZRUDNPJLDZDZ-GWBPDDKASA-N
XLogP4.98
TPSA127.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.82
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1'S,3R,4'R,6'S,7'Z,14'S)-14'-isocyano-5-methyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide with MolForge

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Related Compounds

(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxo-14'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide
CID 159541293
ethyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate
CID 158476427
(1'S,3R,4'R,6'S,7'Z,14'S)-14'-[bis(2-cyclopentylethyl)amino]-5-methyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide
CID 158068760
2-methoxyethyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate
CID 157372322
[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate
CID 160504011
tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate
CID 160641819
tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-7-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate
CID 157424047
methane;(2,2,3,3-tetrafluorocyclobutyl) 2-[(1S,4R,6S,7Z,14R,18S)-1',1'-difluoro-5'-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[16-azatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-2H-pyrano[2,3-c]quinoline]-14-yl]acetate
CID 158821489
methane;(1-methylcyclopropyl)methyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-8,9-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate
CID 161458593
(1'S,3R,4'R,7'S,8'Z,15'S)-5-methyl-N-(1-methylcyclopropyl)sulfonyl-15'-[(6-methyl-2-pyridinyl)amino]-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-4'-carboxamide
CID 144571000
(1-methylcyclopropyl) N-[(1'S,3R,4'R,6'R,7'Z,14'S)-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 73387100
[(1'S,3R,4'R,6'S,7'Z,14'S)-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]-(1-propan-2-ylcyclopropyl)carbamic acid
CID 135340735

Frequently Asked Questions

What is the IUPAC name of (1'S,3R,4'R,6'S,7'Z,14'S)-14'-isocyano-5-methyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide?
The IUPAC name of (1'S,3R,4'R,6'S,7'Z,14'S)-14'-isocyano-5-methyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide (CID 160517110) is (1'S,3R,4'R,6'S,7'Z,14'S)-14'-isocyano-5-methyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide.
What is the SMILES notation for (1'S,3R,4'R,6'S,7'Z,14'S)-14'-isocyano-5-methyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide?
The canonical SMILES for (1'S,3R,4'R,6'S,7'Z,14'S)-14'-isocyano-5-methyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide is [C-]#[N+][C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)CC(=O)[C@@H]2C[C@]3(CCc4c(c(C)nc5ccccc45)O3)CN2C1=O.
What is the InChIKey of (1'S,3R,4'R,6'S,7'Z,14'S)-14'-isocyano-5-methyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide?
The InChIKey is PMZRUDNPJLDZDZ-GWBPDDKASA-N. The full InChI is InChI=1S/C36H42N4O6S/c1-23-31-26(25-12-9-10-13-27(25)38-23)15-16-35(46-31)20-29-30(41)21-36(33(43)39-47(44,45)34(2)17-18-34)19-24(36)11-7-5-4-6-8-14-28(37-3)32(42)40(29)22-35/h7,9-13,24,28-29H,4-6,8,14-22H2,1-2H3,(H,39,43)/b11-7-/t24-,28+,29+,35-,36-/m1/s1.
What are the key properties of (1'S,3R,4'R,6'S,7'Z,14'S)-14'-isocyano-5-methyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide?
(1'S,3R,4'R,6'S,7'Z,14'S)-14'-isocyano-5-methyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide has a molecular weight of 658.82 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,3R,4'R,6'S,7'Z,14'S)-14'-isocyano-5-methyl-N-(1-methylcyclopropyl)sulfonyl-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxamide is sourced from PubChem (CID 160517110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).