1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-6-methylpiperazine-1,3-dicarboxylate

C36H40ClFN6O8 — CID 165141276

IUPAC1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-6-methylpiperazine-1,3-dicarboxylate
SMILESCOC(=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)c2nc(-c3c(F)cccc3OC)c(Cl)cc12
InChIInChI=1S/C36H40ClFN6O8/c1-18(2)27-29(19(3)13-14-39-27)43-32-21(15-22(37)28(40-32)26-23(38)11-10-12-25(26)50-8)30(31(33(43)45)44(48)49)42-16-20(4)41(17-24(42)34(46)51-9)35(47)52-36(5,6)7/h10-15,18,20,24H,16-17H2,1-9H3/t20-,24-/m1/s1
InChIKeyBSBBZRYWUNRJSK-HYBUGGRVSA-N
MW739.20 g/mol
LogP6.58
Rot. Bonds7

About 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-6-methylpiperazine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-6-methylpiperazine-1,3-dicarboxylate (PubChem CID 165141276) has the molecular formula C36H40ClFN6O8 and a molecular weight of 739.20 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-6-methylpiperazine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-6-methylpiperazine-1,3-dicarboxylate
PubChem CID165141276
Molecular FormulaC36H40ClFN6O8
Molecular Weight739.20 g/mol
Exact Mass738.26
IUPAC Name1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-6-methylpiperazine-1,3-dicarboxylate
SMILESCOC(=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)c2nc(-c3c(F)cccc3OC)c(Cl)cc12
InChIInChI=1S/C36H40ClFN6O8/c1-18(2)27-29(19(3)13-14-39-27)43-32-21(15-22(37)28(40-32)26-23(38)11-10-12-25(26)50-8)30(31(33(43)45)44(48)49)42-16-20(4)41(17-24(42)34(46)51-9)35(47)52-36(5,6)7/h10-15,18,20,24H,16-17H2,1-9H3/t20-,24-/m1/s1
InChIKeyBSBBZRYWUNRJSK-HYBUGGRVSA-N
XLogP6.58
TPSA159.23 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500739.20
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-6-methylpiperazine-1,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-6-methylpiperazine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-6-methylpiperazine-1,3-dicarboxylate (CID 165141276) is 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-6-methylpiperazine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-6-methylpiperazine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-6-methylpiperazine-1,3-dicarboxylate is 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)c2nc(-c3c(F)cccc3OC)c(Cl)cc12.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-6-methylpiperazine-1,3-dicarboxylate?
The InChIKey is BSBBZRYWUNRJSK-HYBUGGRVSA-N. The full InChI is InChI=1S/C36H40ClFN6O8/c1-18(2)27-29(19(3)13-14-39-27)43-32-21(15-22(37)28(40-32)26-23(38)11-10-12-25(26)50-8)30(31(33(43)45)44(48)49)42-16-20(4)41(17-24(42)34(46)51-9)35(47)52-36(5,6)7/h10-15,18,20,24H,16-17H2,1-9H3/t20-,24-/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-6-methylpiperazine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-6-methylpiperazine-1,3-dicarboxylate has a molecular weight of 739.20 g/mol, XLogP of 6.58, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-6-methylpiperazine-1,3-dicarboxylate is sourced from PubChem (CID 165141276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).