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

C35H38ClFN6O8 — CID 167409734

IUPAC1-O-tert-butyl 3-O-methyl (3R)-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]piperazine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1c([N+](=O)[O-])c(=O)n(-c2c(C)ccnc2C(C)C)c2nc(-c3c(F)cccc3OC)c(Cl)cc12
InChIInChI=1S/C35H38ClFN6O8/c1-18(2)26-28(19(3)12-13-38-26)42-31-20(16-21(36)27(39-31)25-22(37)10-9-11-24(25)49-7)29(30(32(42)44)43(47)48)41-15-14-40(17-23(41)33(45)50-8)34(46)51-35(4,5)6/h9-13,16,18,23H,14-15,17H2,1-8H3/t23-/m1/s1
InChIKeyXJNNKFOOEJYSDV-HSZRJFAPSA-N
MW725.17 g/mol
LogP6.19
Rot. Bonds7

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

1-O-tert-butyl 3-O-methyl (3R)-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]piperazine-1,3-dicarboxylate (PubChem CID 167409734) has the molecular formula C35H38ClFN6O8 and a molecular weight of 725.17 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3R)-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]piperazine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3R)-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]piperazine-1,3-dicarboxylate
PubChem CID167409734
Molecular FormulaC35H38ClFN6O8
Molecular Weight725.17 g/mol
Exact Mass724.24
IUPAC Name1-O-tert-butyl 3-O-methyl (3R)-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]piperazine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1c([N+](=O)[O-])c(=O)n(-c2c(C)ccnc2C(C)C)c2nc(-c3c(F)cccc3OC)c(Cl)cc12
InChIInChI=1S/C35H38ClFN6O8/c1-18(2)26-28(19(3)12-13-38-26)42-31-20(16-21(36)27(39-31)25-22(37)10-9-11-24(25)49-7)29(30(32(42)44)43(47)48)41-15-14-40(17-23(41)33(45)50-8)34(46)51-35(4,5)6/h9-13,16,18,23H,14-15,17H2,1-8H3/t23-/m1/s1
InChIKeyXJNNKFOOEJYSDV-HSZRJFAPSA-N
XLogP6.19
TPSA159.23 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.17
LogP ≤ 56.19
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)-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]piperazine-1,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

Calderasib
CID 156295589
20-chloro-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-10,10,17-trifluoro-3-propan-2-yl-8,12-dioxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one
CID 156295446
19-chloro-9,9,10,10-tetradeuterio-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-15,16-difluoro-3-propan-2-yl-8,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one
CID 164615795
20-chloro-10,10,17-trifluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one
CID 164613004
18-chloro-21-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-15-fluoro-3-propan-2-yl-10-oxa-1,4,22,25-tetrazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,21,24-decaen-23-one
CID 156295569
Dupert
CID 156732294
6-chloro-7-[2-(difluoromethoxy)phenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-ylpyridin-3-yl)pyrido[2,3-d]pyrimidin-2-one
CID 153292795
(M)-6-Chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoyl-piperazin-1-yl]-7-(3-fluoro-2-methoxy-phenyl)-1-(2-isopropyl-4-methyl-3-pyridyl)pyrido [2,3-d]pyrimidin-2-one
CID 153292810
(M)-6-Chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoyl-piperazin-1-yl]-1-(2-isopropyl-4-methyl-3-pyridyl)-7-(2-methoxyphenyl) pyrido[2,3-d]pyrimidin-2-one
CID 148880334
Fulzerasib
CID 167713279
1-(4-Chloro-2-isopropyl-3-pyridyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoyl-piperazin-1-yl]-6-(2-fluorophenyl)-7-methoxy-pyrido[2,3-d]pyrimidin-2-one
CID 150117438
US20240043448, Example 83
CID 156295433

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3R)-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]piperazine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3R)-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]piperazine-1,3-dicarboxylate (CID 167409734) is 1-O-tert-butyl 3-O-methyl (3R)-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]piperazine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3R)-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]piperazine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3R)-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]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)ccnc2C(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-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]piperazine-1,3-dicarboxylate?
The InChIKey is XJNNKFOOEJYSDV-HSZRJFAPSA-N. The full InChI is InChI=1S/C35H38ClFN6O8/c1-18(2)26-28(19(3)12-13-38-26)42-31-20(16-21(36)27(39-31)25-22(37)10-9-11-24(25)49-7)29(30(32(42)44)43(47)48)41-15-14-40(17-23(41)33(45)50-8)34(46)51-35(4,5)6/h9-13,16,18,23H,14-15,17H2,1-8H3/t23-/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3R)-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]piperazine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3R)-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]piperazine-1,3-dicarboxylate has a molecular weight of 725.17 g/mol, XLogP of 6.19, 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)-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]piperazine-1,3-dicarboxylate is sourced from PubChem (CID 167409734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).