1-O-tert-butyl 3-O-methyl (3R,6R)-4-[7-chloro-6,8-difluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxoquinolin-4-yl]-6-methylpiperazine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl (3R,6R)-6-methylpiperazine-1,3-dicarboxylate;4,7-dichloro-6,8-difluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitroquinolin-2-one

C60H69Cl3F4N10O14 — CID 167650968

IUPAC1-O-tert-butyl 3-O-methyl (3R,6R)-4-[7-chloro-6,8-difluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxoquinolin-4-yl]-6-methylpiperazine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl (3R,6R)-6-methylpiperazine-1,3-dicarboxylate;4,7-dichloro-6,8-difluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitroquinolin-2-one
SMILESCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1.COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1c1c([N+](=O)[O-])c(=O)n(-c2c(C)ccnc2C(C)C)c2c(F)c(Cl)c(F)cc12.Cc1ccnc(C(C)C)c1-n1c(=O)c([N+](=O)[O-])c(Cl)c2cc(F)c(Cl)c(F)c21
InChIInChI=1S/C30H34ClF2N5O7.C18H13Cl2F2N3O3.C12H22N2O4/c1-14(2)22-23(15(3)9-10-34-22)37-24-17(11-18(32)20(31)21(24)33)25(26(27(37)39)38(42)43)36-12-16(4)35(13-19(36)28(40)44-8)29(41)45-30(5,6)7;1-7(2)14-15(8(3)4-5-23-14)24-16-9(6-10(21)12(20)13(16)22)11(19)17(18(24)26)25(27)28;1-8-6-13-9(10(15)17-5)7-14(8)11(16)18-12(2,3)4/h9-11,14,16,19H,12-13H2,1-8H3;4-7H,1-3H3;8-9,13H,6-7H2,1-5H3/t16-,19-;;8-,9-/m1.1/s1
InChIKeyQOODDPIFJHTRKN-DRZHZMAJSA-N
MW1336.62 g/mol
LogP11.71
Rot. Bonds9

About 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[7-chloro-6,8-difluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxoquinolin-4-yl]-6-methylpiperazine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl (3R,6R)-6-methylpiperazine-1,3-dicarboxylate;4,7-dichloro-6,8-difluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitroquinolin-2-one

1-O-tert-butyl 3-O-methyl (3R,6R)-4-[7-chloro-6,8-difluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxoquinolin-4-yl]-6-methylpiperazine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl (3R,6R)-6-methylpiperazine-1,3-dicarboxylate;4,7-dichloro-6,8-difluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitroquinolin-2-one (PubChem CID 167650968) has the molecular formula C60H69Cl3F4N10O14 and a molecular weight of 1336.62 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[7-chloro-6,8-difluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxoquinolin-4-yl]-6-methylpiperazine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl (3R,6R)-6-methylpiperazine-1,3-dicarboxylate;4,7-dichloro-6,8-difluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitroquinolin-2-one.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3R,6R)-4-[7-chloro-6,8-difluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxoquinolin-4-yl]-6-methylpiperazine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl (3R,6R)-6-methylpiperazine-1,3-dicarboxylate;4,7-dichloro-6,8-difluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitroquinolin-2-one
PubChem CID167650968
Molecular FormulaC60H69Cl3F4N10O14
Molecular Weight1336.62 g/mol
Exact Mass1334.40
IUPAC Name1-O-tert-butyl 3-O-methyl (3R,6R)-4-[7-chloro-6,8-difluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxoquinolin-4-yl]-6-methylpiperazine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl (3R,6R)-6-methylpiperazine-1,3-dicarboxylate;4,7-dichloro-6,8-difluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitroquinolin-2-one
SMILESCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1.COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1c1c([N+](=O)[O-])c(=O)n(-c2c(C)ccnc2C(C)C)c2c(F)c(Cl)c(F)cc12.Cc1ccnc(C(C)C)c1-n1c(=O)c([N+](=O)[O-])c(Cl)c2cc(F)c(Cl)c(F)c21
InChIInChI=1S/C30H34ClF2N5O7.C18H13Cl2F2N3O3.C12H22N2O4/c1-14(2)22-23(15(3)9-10-34-22)37-24-17(11-18(32)20(31)21(24)33)25(26(27(37)39)38(42)43)36-12-16(4)35(13-19(36)28(40)44-8)29(41)45-30(5,6)7;1-7(2)14-15(8(3)4-5-23-14)24-16-9(6-10(21)12(20)13(16)22)11(19)17(18(24)26)25(27)28;1-8-6-13-9(10(15)17-5)7-14(8)11(16)18-12(2,3)4/h9-11,14,16,19H,12-13H2,1-8H3;4-7H,1-3H3;8-9,13H,6-7H2,1-5H3/t16-,19-;;8-,9-/m1.1/s1
InChIKeyQOODDPIFJHTRKN-DRZHZMAJSA-N
XLogP11.71
TPSA283.01 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds9
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001336.62
LogP ≤ 511.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[7-chloro-6,8-difluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxoquinolin-4-yl]-6-methylpiperazine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl (3R,6R)-6-methylpiperazine-1,3-dicarboxylate;4,7-dichloro-6,8-difluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitroquinolin-2-one with MolForge

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Related Compounds

1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-6-methylpiperazine-1,3-dicarboxylate
CID 167409796
tert-butyl (2R,5R)-4-[6-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate
CID 156732283
tert-butyl (3S)-4-[7-bromo-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxoquinolin-4-yl]-3-methylpiperazine-1-carboxylate
CID 155344882
tert-butyl (4R,7R)-16-fluoro-15-[2-fluoro-6-(methoxymethoxy)phenyl]-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;tert-butyl (2R,5R)-4-[6-fluoro-7-[2-fluoro-6-(methoxymethoxy)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate
CID 167602034
tert-butyl (2R,5S)-4-[6-cyclopropyl-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 162732726
tert-butyl (2R,5S)-4-[6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-piperidin-1-ylpyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 164523578
tert-butyl (4R,7R)-9-(azetidin-3-yl)-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;tert-butyl (4R,7R)-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-9-(1-phenylmethoxycarbonylazetidin-3-yl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate
CID 167658781
tert-butyl (2R,5S)-4-[6-fluoro-7-(2-hydroxyphenyl)-1-[4-methyl-2-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 156697833
(4S,7R)-15-(2-amino-6-fluorophenyl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;tert-butyl (4R,7R)-15-(2-amino-6-fluorophenyl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate
CID 167550022
tert-butyl (2R,5S)-4-[7-(2-amino-3-fluorophenyl)-6-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 164523666
1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitroquinolin-4-yl]-6-methylpiperazine-1,3-dicarboxylate
CID 138721001
tert-butyl (4R,7R)-16-fluoro-15-(2-fluorophenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate
CID 156732252

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[7-chloro-6,8-difluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxoquinolin-4-yl]-6-methylpiperazine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl (3R,6R)-6-methylpiperazine-1,3-dicarboxylate;4,7-dichloro-6,8-difluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitroquinolin-2-one?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[7-chloro-6,8-difluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxoquinolin-4-yl]-6-methylpiperazine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl (3R,6R)-6-methylpiperazine-1,3-dicarboxylate;4,7-dichloro-6,8-difluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitroquinolin-2-one (CID 167650968) is 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[7-chloro-6,8-difluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxoquinolin-4-yl]-6-methylpiperazine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl (3R,6R)-6-methylpiperazine-1,3-dicarboxylate;4,7-dichloro-6,8-difluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitroquinolin-2-one.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[7-chloro-6,8-difluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxoquinolin-4-yl]-6-methylpiperazine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl (3R,6R)-6-methylpiperazine-1,3-dicarboxylate;4,7-dichloro-6,8-difluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitroquinolin-2-one?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[7-chloro-6,8-difluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxoquinolin-4-yl]-6-methylpiperazine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl (3R,6R)-6-methylpiperazine-1,3-dicarboxylate;4,7-dichloro-6,8-difluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitroquinolin-2-one is COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1.COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1c1c([N+](=O)[O-])c(=O)n(-c2c(C)ccnc2C(C)C)c2c(F)c(Cl)c(F)cc12.Cc1ccnc(C(C)C)c1-n1c(=O)c([N+](=O)[O-])c(Cl)c2cc(F)c(Cl)c(F)c21.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[7-chloro-6,8-difluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxoquinolin-4-yl]-6-methylpiperazine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl (3R,6R)-6-methylpiperazine-1,3-dicarboxylate;4,7-dichloro-6,8-difluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitroquinolin-2-one?
The InChIKey is QOODDPIFJHTRKN-DRZHZMAJSA-N. The full InChI is InChI=1S/C30H34ClF2N5O7.C18H13Cl2F2N3O3.C12H22N2O4/c1-14(2)22-23(15(3)9-10-34-22)37-24-17(11-18(32)20(31)21(24)33)25(26(27(37)39)38(42)43)36-12-16(4)35(13-19(36)28(40)44-8)29(41)45-30(5,6)7;1-7(2)14-15(8(3)4-5-23-14)24-16-9(6-10(21)12(20)13(16)22)11(19)17(18(24)26)25(27)28;1-8-6-13-9(10(15)17-5)7-14(8)11(16)18-12(2,3)4/h9-11,14,16,19H,12-13H2,1-8H3;4-7H,1-3H3;8-9,13H,6-7H2,1-5H3/t16-,19-;;8-,9-/m1.1/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[7-chloro-6,8-difluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxoquinolin-4-yl]-6-methylpiperazine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl (3R,6R)-6-methylpiperazine-1,3-dicarboxylate;4,7-dichloro-6,8-difluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitroquinolin-2-one?
1-O-tert-butyl 3-O-methyl (3R,6R)-4-[7-chloro-6,8-difluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxoquinolin-4-yl]-6-methylpiperazine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl (3R,6R)-6-methylpiperazine-1,3-dicarboxylate;4,7-dichloro-6,8-difluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitroquinolin-2-one has a molecular weight of 1336.62 g/mol, XLogP of 11.71, 9 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[7-chloro-6,8-difluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxoquinolin-4-yl]-6-methylpiperazine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl (3R,6R)-6-methylpiperazine-1,3-dicarboxylate;4,7-dichloro-6,8-difluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitroquinolin-2-one is sourced from PubChem (CID 167650968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).