1-O-tert-butyl 3-O-methyl (3R)-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]piperazine-1,3-dicarboxylate

C36H41ClFN7O8 — CID 167409743

IUPAC1-O-tert-butyl 3-O-methyl (3R)-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]piperazine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1c([N+](=O)[O-])c(=O)n(-c2c(C(C)C)ncnc2C(C)C)c2nc(-c3c(F)cccc3OC)c(Cl)cc12
InChIInChI=1S/C36H41ClFN7O8/c1-18(2)26-30(27(19(3)4)40-17-39-26)44-32-20(15-21(37)28(41-32)25-22(38)11-10-12-24(25)51-8)29(31(33(44)46)45(49)50)43-14-13-42(16-23(43)34(47)52-9)35(48)53-36(5,6)7/h10-12,15,17-19,23H,13-14,16H2,1-9H3/t23-/m1/s1
InChIKeyQZBKQJHJANBJJR-HSZRJFAPSA-N
MW754.22 g/mol
LogP6.40
Rot. Bonds8

About 1-O-tert-butyl 3-O-methyl (3R)-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]piperazine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3R)-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]piperazine-1,3-dicarboxylate (PubChem CID 167409743) has the molecular formula C36H41ClFN7O8 and a molecular weight of 754.22 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3R)-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]piperazine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3R)-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]piperazine-1,3-dicarboxylate
PubChem CID167409743
Molecular FormulaC36H41ClFN7O8
Molecular Weight754.22 g/mol
Exact Mass753.27
IUPAC Name1-O-tert-butyl 3-O-methyl (3R)-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]piperazine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1c([N+](=O)[O-])c(=O)n(-c2c(C(C)C)ncnc2C(C)C)c2nc(-c3c(F)cccc3OC)c(Cl)cc12
InChIInChI=1S/C36H41ClFN7O8/c1-18(2)26-30(27(19(3)4)40-17-39-26)44-32-20(15-21(37)28(41-32)25-22(38)11-10-12-24(25)51-8)29(31(33(44)46)45(49)50)43-14-13-42(16-23(43)34(47)52-9)35(48)53-36(5,6)7/h10-12,15,17-19,23H,13-14,16H2,1-9H3/t23-/m1/s1
InChIKeyQZBKQJHJANBJJR-HSZRJFAPSA-N
XLogP6.40
TPSA172.12 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.22
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3R)-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]piperazine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3R)-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]piperazine-1,3-dicarboxylate (CID 167409743) is 1-O-tert-butyl 3-O-methyl (3R)-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]piperazine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3R)-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]piperazine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3R)-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]piperazine-1,3-dicarboxylate is COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1c([N+](=O)[O-])c(=O)n(-c2c(C(C)C)ncnc2C(C)C)c2nc(-c3c(F)cccc3OC)c(Cl)cc12.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3R)-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]piperazine-1,3-dicarboxylate?
The InChIKey is QZBKQJHJANBJJR-HSZRJFAPSA-N. The full InChI is InChI=1S/C36H41ClFN7O8/c1-18(2)26-30(27(19(3)4)40-17-39-26)44-32-20(15-21(37)28(41-32)25-22(38)11-10-12-24(25)51-8)29(31(33(44)46)45(49)50)43-14-13-42(16-23(43)34(47)52-9)35(48)53-36(5,6)7/h10-12,15,17-19,23H,13-14,16H2,1-9H3/t23-/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3R)-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]piperazine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3R)-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]piperazine-1,3-dicarboxylate has a molecular weight of 754.22 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (3R)-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]piperazine-1,3-dicarboxylate is sourced from PubChem (CID 167409743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).