tert-butyl piperazine-1-carboxylate;[6-(2-carboxyphenyl)-1-(3-carboxypropyl)-8-chloro-2,2,4-trimethyl-3,4-dihydrochromeno[3,2-g]quinolin-9-ylidene]-(4-hydroxyphenyl)-methylazanium;8'-chloro-9'-(4-hydroxy-N-methylanilino)-2',2',4'-trimethyl-1'-(4-oxo-4-piperidin-1-ylbutyl)spiro[2-benzofuran-3,6'-3,4-dihydrochromeno[3,2-g]quinoline]-1-one

C88H98Cl2N7O13+ — CID 159424040

IUPACtert-butyl piperazine-1-carboxylate;[6-(2-carboxyphenyl)-1-(3-carboxypropyl)-8-chloro-2,2,4-trimethyl-3,4-dihydrochromeno[3,2-g]quinolin-9-ylidene]-(4-hydroxyphenyl)-methylazanium;8'-chloro-9'-(4-hydroxy-N-methylanilino)-2',2',4'-trimethyl-1'-(4-oxo-4-piperidin-1-ylbutyl)spiro[2-benzofuran-3,6'-3,4-dihydrochromeno[3,2-g]quinoline]-1-one
SMILESCC(C)(C)OC(=O)N1CCNCC1.CC1CC(C)(C)N(CCCC(=O)N2CCCCC2)c2cc3c(cc21)C1(OC(=O)c2ccccc21)c1cc(Cl)c(N(C)c2ccc(O)cc2)cc1O3.CC1CC(C)(C)N(CCCC(=O)O)c2cc3oc4c/c(=[N+](\C)c5ccc(O)cc5)c(Cl)cc-4c(-c4ccccc4C(=O)O)c3cc21
InChIInChI=1S/C42H44ClN3O5.C37H35ClN2O6.C9H18N2O2/c1-26-25-41(2,3)46(20-10-13-39(48)45-18-8-5-9-19-45)35-23-37-32(21-30(26)35)42(31-12-7-6-11-29(31)40(49)51-42)33-22-34(43)36(24-38(33)50-37)44(4)27-14-16-28(47)17-15-27;1-21-20-37(2,3)40(15-7-10-34(42)43)30-18-32-27(16-26(21)30)35(24-8-5-6-9-25(24)36(44)45)28-17-29(38)31(19-33(28)46-32)39(4)22-11-13-23(41)14-12-22;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h6-7,11-12,14-17,21-24,26,47H,5,8-10,13,18-20,25H2,1-4H3;5-6,8-9,11-14,16-19,21H,7,10,15,20H2,1-4H3,(H2-,41,42,43,44,45);10H,4-7H2,1-3H3/p+1
InChIKeyLKPVGZBWZWGSQB-UHFFFAOYSA-O
MW1532.69 g/mol
LogP18.05
Rot. Bonds13

About tert-butyl piperazine-1-carboxylate;[6-(2-carboxyphenyl)-1-(3-carboxypropyl)-8-chloro-2,2,4-trimethyl-3,4-dihydrochromeno[3,2-g]quinolin-9-ylidene]-(4-hydroxyphenyl)-methylazanium;8'-chloro-9'-(4-hydroxy-N-methylanilino)-2',2',4'-trimethyl-1'-(4-oxo-4-piperidin-1-ylbutyl)spiro[2-benzofuran-3,6'-3,4-dihydrochromeno[3,2-g]quinoline]-1-one

tert-butyl piperazine-1-carboxylate;[6-(2-carboxyphenyl)-1-(3-carboxypropyl)-8-chloro-2,2,4-trimethyl-3,4-dihydrochromeno[3,2-g]quinolin-9-ylidene]-(4-hydroxyphenyl)-methylazanium;8'-chloro-9'-(4-hydroxy-N-methylanilino)-2',2',4'-trimethyl-1'-(4-oxo-4-piperidin-1-ylbutyl)spiro[2-benzofuran-3,6'-3,4-dihydrochromeno[3,2-g]quinoline]-1-one (PubChem CID 159424040) has the molecular formula C88H98Cl2N7O13+ and a molecular weight of 1532.69 g/mol. Its IUPAC name is tert-butyl piperazine-1-carboxylate;[6-(2-carboxyphenyl)-1-(3-carboxypropyl)-8-chloro-2,2,4-trimethyl-3,4-dihydrochromeno[3,2-g]quinolin-9-ylidene]-(4-hydroxyphenyl)-methylazanium;8'-chloro-9'-(4-hydroxy-N-methylanilino)-2',2',4'-trimethyl-1'-(4-oxo-4-piperidin-1-ylbutyl)spiro[2-benzofuran-3,6'-3,4-dihydrochromeno[3,2-g]quinoline]-1-one.

Molecular Properties

Compound Nametert-butyl piperazine-1-carboxylate;[6-(2-carboxyphenyl)-1-(3-carboxypropyl)-8-chloro-2,2,4-trimethyl-3,4-dihydrochromeno[3,2-g]quinolin-9-ylidene]-(4-hydroxyphenyl)-methylazanium;8'-chloro-9'-(4-hydroxy-N-methylanilino)-2',2',4'-trimethyl-1'-(4-oxo-4-piperidin-1-ylbutyl)spiro[2-benzofuran-3,6'-3,4-dihydrochromeno[3,2-g]quinoline]-1-one
PubChem CID159424040
Molecular FormulaC88H98Cl2N7O13+
Molecular Weight1532.69 g/mol
Exact Mass1530.66
IUPAC Nametert-butyl piperazine-1-carboxylate;[6-(2-carboxyphenyl)-1-(3-carboxypropyl)-8-chloro-2,2,4-trimethyl-3,4-dihydrochromeno[3,2-g]quinolin-9-ylidene]-(4-hydroxyphenyl)-methylazanium;8'-chloro-9'-(4-hydroxy-N-methylanilino)-2',2',4'-trimethyl-1'-(4-oxo-4-piperidin-1-ylbutyl)spiro[2-benzofuran-3,6'-3,4-dihydrochromeno[3,2-g]quinoline]-1-one
SMILESCC(C)(C)OC(=O)N1CCNCC1.CC1CC(C)(C)N(CCCC(=O)N2CCCCC2)c2cc3c(cc21)C1(OC(=O)c2ccccc21)c1cc(Cl)c(N(C)c2ccc(O)cc2)cc1O3.CC1CC(C)(C)N(CCCC(=O)O)c2cc3oc4c/c(=[N+](\C)c5ccc(O)cc5)c(Cl)cc-4c(-c4ccccc4C(=O)O)c3cc21
InChIInChI=1S/C42H44ClN3O5.C37H35ClN2O6.C9H18N2O2/c1-26-25-41(2,3)46(20-10-13-39(48)45-18-8-5-9-19-45)35-23-37-32(21-30(26)35)42(31-12-7-6-11-29(31)40(49)51-42)33-22-34(43)36(24-38(33)50-37)44(4)27-14-16-28(47)17-15-27;1-21-20-37(2,3)40(15-7-10-34(42)43)30-18-32-27(16-26(21)30)35(24-8-5-6-9-25(24)36(44)45)28-17-29(38)31(19-33(28)46-32)39(4)22-11-13-23(41)14-12-22;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h6-7,11-12,14-17,21-24,26,47H,5,8-10,13,18-20,25H2,1-4H3;5-6,8-9,11-14,16-19,21H,7,10,15,20H2,1-4H3,(H2-,41,42,43,44,45);10H,4-7H2,1-3H3/p+1
InChIKeyLKPVGZBWZWGSQB-UHFFFAOYSA-O
XLogP18.05
TPSA238.34 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001532.69
LogP ≤ 518.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl piperazine-1-carboxylate;[6-(2-carboxyphenyl)-1-(3-carboxypropyl)-8-chloro-2,2,4-trimethyl-3,4-dihydrochromeno[3,2-g]quinolin-9-ylidene]-(4-hydroxyphenyl)-methylazanium;8'-chloro-9'-(4-hydroxy-N-methylanilino)-2',2',4'-trimethyl-1'-(4-oxo-4-piperidin-1-ylbutyl)spiro[2-benzofuran-3,6'-3,4-dihydrochromeno[3,2-g]quinoline]-1-one with MolForge

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Related Compounds

2,6-dichloro-4-(3-hydroxyphenoxy)phenol;2-[1-(4-ethoxy-4-oxobutyl)-7-hydroxy-2,2,4-trimethyl-3,4-dihydroquinoline-6-carbonyl]benzoic acid;ethyl 4-[9'-(3,5-dichloro-4-hydroxyphenoxy)-2',2',4'-trimethyl-3-oxospiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-1'-yl]butanoate
CID 158077327
[8',10'-difluoro-2',2',4'-trimethyl-1'-(7-morpholin-4-yl-4-oxoheptyl)-3-oxospiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-9'-yl] trifluoromethanesulfonate
CID 159554659
ethyl 4-(8'-chloro-9'-hydroxy-2',2',4'-trimethylspiro[1H-2-benzofuran-3,6'-3,4-dihydrochromeno[3,2-g]quinoline]-1'-yl)butanoate
CID 129147759
[(1S)-14'-(2-carboxyphenyl)-9'-(diethylamino)-3-oxospiro[2-benzofuran-1,12'-chromeno[3,2-b]xanthene]-3'-ylidene]-diethylazanium
CID 177476255
4-[3-(1,3-benzoxazol-2-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid
CID 135150440
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 87668119
[2',7'-dichloro-6'-[N-methyl-4-(trifluoromethyl)anilino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate
CID 143870784
tert-butyl (1S)-3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-carboxylate
CID 99872278
(E)-[9-(2-carboxyphenyl)-6-[methyl(1,2,3,4,5-pentaacetyloxypentyl)amino]xanthen-3-ylidene]-methyl-(1,2,3,4,5-pentaacetyloxypentyl)azanium;[2,3,4,5-tetraacetyloxy-5-[methyl-[6'-[methyl(1,2,3,4,5-pentaacetyloxypentyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentyl] acetate
CID 162082044
ethyl 4-[8'-chloro-9'-(4-hydroxy-N-methylanilino)-2',2',4'-trimethyl-3-oxospiro[2-benzofuran-1,6'-4,5a-dihydro-3H-chromeno[3,2-g]quinolin-1-ium]-1'-yl]butanoate
CID 71668061
(6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;9-(2-carboxyphenyl)-6-oxoxanthen-3-olate;ethane
CID 159203570
(E)-[9-(2-carboxyphenyl)-6-[methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]amino]xanthen-3-ylidene]-methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]azanium;1-methyl-3-[1,2,4,5-tetrakis(methylcarbamoylamino)-5-[methyl-[6'-[methyl-[1,2,3,4,5-pentakis(methylcarbamoylamino)pentyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]pentan-3-yl]urea
CID 91869354

Frequently Asked Questions

What is the IUPAC name of tert-butyl piperazine-1-carboxylate;[6-(2-carboxyphenyl)-1-(3-carboxypropyl)-8-chloro-2,2,4-trimethyl-3,4-dihydrochromeno[3,2-g]quinolin-9-ylidene]-(4-hydroxyphenyl)-methylazanium;8'-chloro-9'-(4-hydroxy-N-methylanilino)-2',2',4'-trimethyl-1'-(4-oxo-4-piperidin-1-ylbutyl)spiro[2-benzofuran-3,6'-3,4-dihydrochromeno[3,2-g]quinoline]-1-one?
The IUPAC name of tert-butyl piperazine-1-carboxylate;[6-(2-carboxyphenyl)-1-(3-carboxypropyl)-8-chloro-2,2,4-trimethyl-3,4-dihydrochromeno[3,2-g]quinolin-9-ylidene]-(4-hydroxyphenyl)-methylazanium;8'-chloro-9'-(4-hydroxy-N-methylanilino)-2',2',4'-trimethyl-1'-(4-oxo-4-piperidin-1-ylbutyl)spiro[2-benzofuran-3,6'-3,4-dihydrochromeno[3,2-g]quinoline]-1-one (CID 159424040) is tert-butyl piperazine-1-carboxylate;[6-(2-carboxyphenyl)-1-(3-carboxypropyl)-8-chloro-2,2,4-trimethyl-3,4-dihydrochromeno[3,2-g]quinolin-9-ylidene]-(4-hydroxyphenyl)-methylazanium;8'-chloro-9'-(4-hydroxy-N-methylanilino)-2',2',4'-trimethyl-1'-(4-oxo-4-piperidin-1-ylbutyl)spiro[2-benzofuran-3,6'-3,4-dihydrochromeno[3,2-g]quinoline]-1-one.
What is the SMILES notation for tert-butyl piperazine-1-carboxylate;[6-(2-carboxyphenyl)-1-(3-carboxypropyl)-8-chloro-2,2,4-trimethyl-3,4-dihydrochromeno[3,2-g]quinolin-9-ylidene]-(4-hydroxyphenyl)-methylazanium;8'-chloro-9'-(4-hydroxy-N-methylanilino)-2',2',4'-trimethyl-1'-(4-oxo-4-piperidin-1-ylbutyl)spiro[2-benzofuran-3,6'-3,4-dihydrochromeno[3,2-g]quinoline]-1-one?
The canonical SMILES for tert-butyl piperazine-1-carboxylate;[6-(2-carboxyphenyl)-1-(3-carboxypropyl)-8-chloro-2,2,4-trimethyl-3,4-dihydrochromeno[3,2-g]quinolin-9-ylidene]-(4-hydroxyphenyl)-methylazanium;8'-chloro-9'-(4-hydroxy-N-methylanilino)-2',2',4'-trimethyl-1'-(4-oxo-4-piperidin-1-ylbutyl)spiro[2-benzofuran-3,6'-3,4-dihydrochromeno[3,2-g]quinoline]-1-one is CC(C)(C)OC(=O)N1CCNCC1.CC1CC(C)(C)N(CCCC(=O)N2CCCCC2)c2cc3c(cc21)C1(OC(=O)c2ccccc21)c1cc(Cl)c(N(C)c2ccc(O)cc2)cc1O3.CC1CC(C)(C)N(CCCC(=O)O)c2cc3oc4c/c(=[N+](\C)c5ccc(O)cc5)c(Cl)cc-4c(-c4ccccc4C(=O)O)c3cc21.
What is the InChIKey of tert-butyl piperazine-1-carboxylate;[6-(2-carboxyphenyl)-1-(3-carboxypropyl)-8-chloro-2,2,4-trimethyl-3,4-dihydrochromeno[3,2-g]quinolin-9-ylidene]-(4-hydroxyphenyl)-methylazanium;8'-chloro-9'-(4-hydroxy-N-methylanilino)-2',2',4'-trimethyl-1'-(4-oxo-4-piperidin-1-ylbutyl)spiro[2-benzofuran-3,6'-3,4-dihydrochromeno[3,2-g]quinoline]-1-one?
The InChIKey is LKPVGZBWZWGSQB-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H44ClN3O5.C37H35ClN2O6.C9H18N2O2/c1-26-25-41(2,3)46(20-10-13-39(48)45-18-8-5-9-19-45)35-23-37-32(21-30(26)35)42(31-12-7-6-11-29(31)40(49)51-42)33-22-34(43)36(24-38(33)50-37)44(4)27-14-16-28(47)17-15-27;1-21-20-37(2,3)40(15-7-10-34(42)43)30-18-32-27(16-26(21)30)35(24-8-5-6-9-25(24)36(44)45)28-17-29(38)31(19-33(28)46-32)39(4)22-11-13-23(41)14-12-22;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h6-7,11-12,14-17,21-24,26,47H,5,8-10,13,18-20,25H2,1-4H3;5-6,8-9,11-14,16-19,21H,7,10,15,20H2,1-4H3,(H2-,41,42,43,44,45);10H,4-7H2,1-3H3/p+1.
What are the key properties of tert-butyl piperazine-1-carboxylate;[6-(2-carboxyphenyl)-1-(3-carboxypropyl)-8-chloro-2,2,4-trimethyl-3,4-dihydrochromeno[3,2-g]quinolin-9-ylidene]-(4-hydroxyphenyl)-methylazanium;8'-chloro-9'-(4-hydroxy-N-methylanilino)-2',2',4'-trimethyl-1'-(4-oxo-4-piperidin-1-ylbutyl)spiro[2-benzofuran-3,6'-3,4-dihydrochromeno[3,2-g]quinoline]-1-one?
tert-butyl piperazine-1-carboxylate;[6-(2-carboxyphenyl)-1-(3-carboxypropyl)-8-chloro-2,2,4-trimethyl-3,4-dihydrochromeno[3,2-g]quinolin-9-ylidene]-(4-hydroxyphenyl)-methylazanium;8'-chloro-9'-(4-hydroxy-N-methylanilino)-2',2',4'-trimethyl-1'-(4-oxo-4-piperidin-1-ylbutyl)spiro[2-benzofuran-3,6'-3,4-dihydrochromeno[3,2-g]quinoline]-1-one has a molecular weight of 1532.69 g/mol, XLogP of 18.05, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl piperazine-1-carboxylate;[6-(2-carboxyphenyl)-1-(3-carboxypropyl)-8-chloro-2,2,4-trimethyl-3,4-dihydrochromeno[3,2-g]quinolin-9-ylidene]-(4-hydroxyphenyl)-methylazanium;8'-chloro-9'-(4-hydroxy-N-methylanilino)-2',2',4'-trimethyl-1'-(4-oxo-4-piperidin-1-ylbutyl)spiro[2-benzofuran-3,6'-3,4-dihydrochromeno[3,2-g]quinoline]-1-one is sourced from PubChem (CID 159424040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).