1-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]-5-[[4-(2-morpholin-4-yl-4-oxo-1H-quinolin-8-yl)triazol-1-yl]methyl]cyclohexa-2,4-diene-1-carboxylic acid

C30H35N5O7 — CID 118690812

IUPAC1-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]-5-[[4-(2-morpholin-4-yl-4-oxo-1H-quinolin-8-yl)triazol-1-yl]methyl]cyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(OC(=O)OC(C)(C)C)C1(C(=O)O)C=CC=C(Cn2cc(-c3cccc4c(=O)cc(N5CCOCC5)[nH]c34)nn2)C1
InChIInChI=1S/C30H35N5O7/c1-19(41-28(39)42-29(2,3)4)30(27(37)38)10-6-7-20(16-30)17-35-18-23(32-33-35)21-8-5-9-22-24(36)15-25(31-26(21)22)34-11-13-40-14-12-34/h5-10,15,18-19H,11-14,16-17H2,1-4H3,(H,31,36)(H,37,38)
InChIKeyKVTDIVKBSQBMRL-UHFFFAOYSA-N
MW577.64 g/mol
LogP3.92
Rot. Bonds7

About 1-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]-5-[[4-(2-morpholin-4-yl-4-oxo-1H-quinolin-8-yl)triazol-1-yl]methyl]cyclohexa-2,4-diene-1-carboxylic acid

1-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]-5-[[4-(2-morpholin-4-yl-4-oxo-1H-quinolin-8-yl)triazol-1-yl]methyl]cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 118690812) has the molecular formula C30H35N5O7 and a molecular weight of 577.64 g/mol. Its IUPAC name is 1-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]-5-[[4-(2-morpholin-4-yl-4-oxo-1H-quinolin-8-yl)triazol-1-yl]methyl]cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]-5-[[4-(2-morpholin-4-yl-4-oxo-1H-quinolin-8-yl)triazol-1-yl]methyl]cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID118690812
Molecular FormulaC30H35N5O7
Molecular Weight577.64 g/mol
Exact Mass577.25
IUPAC Name1-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]-5-[[4-(2-morpholin-4-yl-4-oxo-1H-quinolin-8-yl)triazol-1-yl]methyl]cyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(OC(=O)OC(C)(C)C)C1(C(=O)O)C=CC=C(Cn2cc(-c3cccc4c(=O)cc(N5CCOCC5)[nH]c34)nn2)C1
InChIInChI=1S/C30H35N5O7/c1-19(41-28(39)42-29(2,3)4)30(27(37)38)10-6-7-20(16-30)17-35-18-23(32-33-35)21-8-5-9-22-24(36)15-25(31-26(21)22)34-11-13-40-14-12-34/h5-10,15,18-19H,11-14,16-17H2,1-4H3,(H,31,36)(H,37,38)
InChIKeyKVTDIVKBSQBMRL-UHFFFAOYSA-N
XLogP3.92
TPSA148.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.64
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]-5-[[4-(2-morpholin-4-yl-4-oxo-1H-quinolin-8-yl)triazol-1-yl]methyl]cyclohexa-2,4-diene-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-benzyl-3-[[4-(2-morpholin-4-yl-4-oxo-1H-quinolin-8-yl)triazol-1-yl]methyl]benzoic acid
CID 118690758
carbon dioxide;8-[1-(4-methylphenyl)triazol-4-yl]-2-(1,4-oxazepan-4-yl)-1H-quinolin-4-one
CID 159682877
8-(2-acetylphenyl)-2-morpholin-4-yl-1H-quinolin-4-one
CID 69199746
8-chloro-2-morpholin-4-yl-1H-1,7-naphthyridin-4-one;ethane
CID 145012194
2-[1-(6-methyl-2-morpholin-4-yl-4-oxo-1H-1,7-naphthyridin-8-yl)ethylamino]benzoic acid
CID 171520548
2-ethyl-6-[1-[3-(2-methoxyethoxy)-4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)phenyl]triazol-4-yl]benzo[de]isoquinoline-1,3-dione
CID 70674714
tert-butyl N-[6-(morpholin-4-ylmethyl)-2-pyridinyl]carbamate
CID 67025080
14,29-ditert-butyl-2,5,38,41-tetraoxa-8,9,10,18,25,33,34,35-octazanonacyclo[40.3.1.18,11.132,35.012,17.016,20.019,24.023,27.026,31]octatetraconta-1(46),9,11(48),12,14,16,19,21,23,26,28,30,32(47),33,42,44-hexadecaene
CID 135939137
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 7374502
tert-butyl N-[3-[(2-morpholin-4-yl-4-pyridinyl)methylamino]-3-oxopropyl]carbamate
CID 32586659
4-[4-[1-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-1H-indazol-6-yl]morpholine
CID 175276114
N-(2-methyl-2-morpholin-4-ylpropyl)-2-oxo-1H-quinoline-4-carboxamide
CID 2450820

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]-5-[[4-(2-morpholin-4-yl-4-oxo-1H-quinolin-8-yl)triazol-1-yl]methyl]cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]-5-[[4-(2-morpholin-4-yl-4-oxo-1H-quinolin-8-yl)triazol-1-yl]methyl]cyclohexa-2,4-diene-1-carboxylic acid (CID 118690812) is 1-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]-5-[[4-(2-morpholin-4-yl-4-oxo-1H-quinolin-8-yl)triazol-1-yl]methyl]cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]-5-[[4-(2-morpholin-4-yl-4-oxo-1H-quinolin-8-yl)triazol-1-yl]methyl]cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]-5-[[4-(2-morpholin-4-yl-4-oxo-1H-quinolin-8-yl)triazol-1-yl]methyl]cyclohexa-2,4-diene-1-carboxylic acid is CC(OC(=O)OC(C)(C)C)C1(C(=O)O)C=CC=C(Cn2cc(-c3cccc4c(=O)cc(N5CCOCC5)[nH]c34)nn2)C1.
What is the InChIKey of 1-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]-5-[[4-(2-morpholin-4-yl-4-oxo-1H-quinolin-8-yl)triazol-1-yl]methyl]cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is KVTDIVKBSQBMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O7/c1-19(41-28(39)42-29(2,3)4)30(27(37)38)10-6-7-20(16-30)17-35-18-23(32-33-35)21-8-5-9-22-24(36)15-25(31-26(21)22)34-11-13-40-14-12-34/h5-10,15,18-19H,11-14,16-17H2,1-4H3,(H,31,36)(H,37,38).
What are the key properties of 1-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]-5-[[4-(2-morpholin-4-yl-4-oxo-1H-quinolin-8-yl)triazol-1-yl]methyl]cyclohexa-2,4-diene-1-carboxylic acid?
1-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]-5-[[4-(2-morpholin-4-yl-4-oxo-1H-quinolin-8-yl)triazol-1-yl]methyl]cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 577.64 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]-5-[[4-(2-morpholin-4-yl-4-oxo-1H-quinolin-8-yl)triazol-1-yl]methyl]cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 118690812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).