1-[[9-[[4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-4,4a,5,6,7,8,10,10a-octahydro-1H-pyrido[3,4-c]azocin-2-yl]methyl]cyclopropane-1-carboxylic acid

C32H37ClFN5O5S — CID 123454152

IUPAC1-[[9-[[4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-4,4a,5,6,7,8,10,10a-octahydro-1H-pyrido[3,4-c]azocin-2-yl]methyl]cyclopropane-1-carboxylic acid
SMILESCCOC(=O)C1=C(CN2CCCCC3CC(=O)N(CC4(C(=O)O)CC4)CC3C2)NC(c2nccs2)=NC1c1cccc(F)c1Cl
InChIInChI=1S/C32H37ClFN5O5S/c1-2-44-30(41)25-23(36-28(29-35-11-13-45-29)37-27(25)21-7-5-8-22(34)26(21)33)17-38-12-4-3-6-19-14-24(40)39(16-20(19)15-38)18-32(9-10-32)31(42)43/h5,7-8,11,13,19-20,27H,2-4,6,9-10,12,14-18H2,1H3,(H,36,37)(H,42,43)
InChIKeyANVAHYKCUMPNMS-UHFFFAOYSA-N
MW658.20 g/mol
LogP4.66
Rot. Bonds9

About 1-[[9-[[4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-4,4a,5,6,7,8,10,10a-octahydro-1H-pyrido[3,4-c]azocin-2-yl]methyl]cyclopropane-1-carboxylic acid

1-[[9-[[4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-4,4a,5,6,7,8,10,10a-octahydro-1H-pyrido[3,4-c]azocin-2-yl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 123454152) has the molecular formula C32H37ClFN5O5S and a molecular weight of 658.20 g/mol. Its IUPAC name is 1-[[9-[[4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-4,4a,5,6,7,8,10,10a-octahydro-1H-pyrido[3,4-c]azocin-2-yl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[9-[[4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-4,4a,5,6,7,8,10,10a-octahydro-1H-pyrido[3,4-c]azocin-2-yl]methyl]cyclopropane-1-carboxylic acid
PubChem CID123454152
Molecular FormulaC32H37ClFN5O5S
Molecular Weight658.20 g/mol
Exact Mass657.22
IUPAC Name1-[[9-[[4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-4,4a,5,6,7,8,10,10a-octahydro-1H-pyrido[3,4-c]azocin-2-yl]methyl]cyclopropane-1-carboxylic acid
SMILESCCOC(=O)C1=C(CN2CCCCC3CC(=O)N(CC4(C(=O)O)CC4)CC3C2)NC(c2nccs2)=NC1c1cccc(F)c1Cl
InChIInChI=1S/C32H37ClFN5O5S/c1-2-44-30(41)25-23(36-28(29-35-11-13-45-29)37-27(25)21-7-5-8-22(34)26(21)33)17-38-12-4-3-6-19-14-24(40)39(16-20(19)15-38)18-32(9-10-32)31(42)43/h5,7-8,11,13,19-20,27H,2-4,6,9-10,12,14-18H2,1H3,(H,36,37)(H,42,43)
InChIKeyANVAHYKCUMPNMS-UHFFFAOYSA-N
XLogP4.66
TPSA124.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.20
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[[9-[[4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-4,4a,5,6,7,8,10,10a-octahydro-1H-pyrido[3,4-c]azocin-2-yl]methyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

1-[[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]methyl]cyclobutane-1-carboxylic acid;1-[[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid;ethyl (4R)-6-(bromomethyl)-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methane
CID 158436470
2-[7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]cyclopentane-1-carboxylic acid
CID 144914001
2-[7-[[4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]cyclopentane-1-carboxylic acid
CID 123629154
ethyl 4-(2-chloro-3-fluorophenyl)-6-[(3-oxo-2-propan-2-yl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 123153689
ethyl (4R)-6-[[(8aR)-3-oxo-2-propan-2-yl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 118358829
1-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-2-carboxylic acid;ethane
CID 144585298
(8R,8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methyl-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid
CID 118354483
4-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylbutanoic acid;4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl]-2,2-dimethylbutanoic acid;carbanide;ethyl (4R)-6-(bromomethyl)-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methane
CID 159127528
3-[[7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]methyl]oxolane-3-carboxylic acid
CID 155421087
4-[(3aR,7aR)-5-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]benzoic acid
CID 175260950
(8R,8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-(2-methylpropyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid
CID 118354490
3-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid
CID 156782302

Frequently Asked Questions

What is the IUPAC name of 1-[[9-[[4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-4,4a,5,6,7,8,10,10a-octahydro-1H-pyrido[3,4-c]azocin-2-yl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[9-[[4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-4,4a,5,6,7,8,10,10a-octahydro-1H-pyrido[3,4-c]azocin-2-yl]methyl]cyclopropane-1-carboxylic acid (CID 123454152) is 1-[[9-[[4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-4,4a,5,6,7,8,10,10a-octahydro-1H-pyrido[3,4-c]azocin-2-yl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[9-[[4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-4,4a,5,6,7,8,10,10a-octahydro-1H-pyrido[3,4-c]azocin-2-yl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[9-[[4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-4,4a,5,6,7,8,10,10a-octahydro-1H-pyrido[3,4-c]azocin-2-yl]methyl]cyclopropane-1-carboxylic acid is CCOC(=O)C1=C(CN2CCCCC3CC(=O)N(CC4(C(=O)O)CC4)CC3C2)NC(c2nccs2)=NC1c1cccc(F)c1Cl.
What is the InChIKey of 1-[[9-[[4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-4,4a,5,6,7,8,10,10a-octahydro-1H-pyrido[3,4-c]azocin-2-yl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is ANVAHYKCUMPNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClFN5O5S/c1-2-44-30(41)25-23(36-28(29-35-11-13-45-29)37-27(25)21-7-5-8-22(34)26(21)33)17-38-12-4-3-6-19-14-24(40)39(16-20(19)15-38)18-32(9-10-32)31(42)43/h5,7-8,11,13,19-20,27H,2-4,6,9-10,12,14-18H2,1H3,(H,36,37)(H,42,43).
What are the key properties of 1-[[9-[[4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-4,4a,5,6,7,8,10,10a-octahydro-1H-pyrido[3,4-c]azocin-2-yl]methyl]cyclopropane-1-carboxylic acid?
1-[[9-[[4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-4,4a,5,6,7,8,10,10a-octahydro-1H-pyrido[3,4-c]azocin-2-yl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 658.20 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[9-[[4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-4,4a,5,6,7,8,10,10a-octahydro-1H-pyrido[3,4-c]azocin-2-yl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 123454152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).