2-methylpropyl 4-[3-[4-[2-fluoro-4-[[(1R,2R)-1-[(4-fluorophenyl)carbamoyl]-2-methylcyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]piperazine-1-carboxylate

C40H45F2N5O7 — CID 69051044

IUPAC2-methylpropyl 4-[3-[4-[2-fluoro-4-[[(1R,2R)-1-[(4-fluorophenyl)carbamoyl]-2-methylcyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]piperazine-1-carboxylate
SMILESCOc1cc2c(Oc3ccc(NC(=O)[C@]4(C(=O)Nc5ccc(F)cc5)C[C@H]4C)cc3F)ccnc2cc1OCCCN1CCN(C(=O)OCC(C)C)CC1
InChIInChI=1S/C40H45F2N5O7/c1-25(2)24-53-39(50)47-17-15-46(16-18-47)14-5-19-52-36-22-32-30(21-35(36)51-4)33(12-13-43-32)54-34-11-10-29(20-31(34)42)45-38(49)40(23-26(40)3)37(48)44-28-8-6-27(41)7-9-28/h6-13,20-22,25-26H,5,14-19,23-24H2,1-4H3,(H,44,48)(H,45,49)/t26-,40-/m1/s1
InChIKeyRUOWVQQKPCBYDR-ZCQGCHJCSA-N
MW745.82 g/mol
LogP7.10
Rot. Bonds14

About 2-methylpropyl 4-[3-[4-[2-fluoro-4-[[(1R,2R)-1-[(4-fluorophenyl)carbamoyl]-2-methylcyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]piperazine-1-carboxylate

2-methylpropyl 4-[3-[4-[2-fluoro-4-[[(1R,2R)-1-[(4-fluorophenyl)carbamoyl]-2-methylcyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]piperazine-1-carboxylate (PubChem CID 69051044) has the molecular formula C40H45F2N5O7 and a molecular weight of 745.82 g/mol. Its IUPAC name is 2-methylpropyl 4-[3-[4-[2-fluoro-4-[[(1R,2R)-1-[(4-fluorophenyl)carbamoyl]-2-methylcyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[3-[4-[2-fluoro-4-[[(1R,2R)-1-[(4-fluorophenyl)carbamoyl]-2-methylcyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]piperazine-1-carboxylate
PubChem CID69051044
Molecular FormulaC40H45F2N5O7
Molecular Weight745.82 g/mol
Exact Mass745.33
IUPAC Name2-methylpropyl 4-[3-[4-[2-fluoro-4-[[(1R,2R)-1-[(4-fluorophenyl)carbamoyl]-2-methylcyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]piperazine-1-carboxylate
SMILESCOc1cc2c(Oc3ccc(NC(=O)[C@]4(C(=O)Nc5ccc(F)cc5)C[C@H]4C)cc3F)ccnc2cc1OCCCN1CCN(C(=O)OCC(C)C)CC1
InChIInChI=1S/C40H45F2N5O7/c1-25(2)24-53-39(50)47-17-15-46(16-18-47)14-5-19-52-36-22-32-30(21-35(36)51-4)33(12-13-43-32)54-34-11-10-29(20-31(34)42)45-38(49)40(23-26(40)3)37(48)44-28-8-6-27(41)7-9-28/h6-13,20-22,25-26H,5,14-19,23-24H2,1-4H3,(H,44,48)(H,45,49)/t26-,40-/m1/s1
InChIKeyRUOWVQQKPCBYDR-ZCQGCHJCSA-N
XLogP7.10
TPSA131.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.82
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-methylpropyl 4-[3-[4-[2-fluoro-4-[[(1R,2R)-1-[(4-fluorophenyl)carbamoyl]-2-methylcyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]piperazine-1-carboxylate with MolForge

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Related Compounds

1-N'-[4-[7-[3-(diethylamino)propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)-2-methylcyclopropane-1,1-dicarboxamide
CID 76617955
trans-(1S,2R)-1-N'-[3-fluoro-5-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)-2-methylcyclopropane-1,1-dicarboxamide
CID 130421936
(1R)-2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 175762678
1-N'-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;hydrate
CID 53385812
1-[(4-fluoroanilino)methyl]-N-[3-fluoro-4-[6-methoxy-7-(3-piperazin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]cyclopropane-1-carboxamide
CID 123833342
N-[[3-fluoro-4-[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 58249343
N-[[3-fluoro-4-[6-methoxy-7-(4-piperidin-1-ylbutoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 59791979
1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-propan-2-ylphenyl)urea
CID 141472643
1-N'-[4-[7-(3-bromopropoxy)-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 164779111
1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-methylphenyl)urea
CID 141472646
N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 162672303
1-N'-[4-[6-[3-(diethylamino)propoxy]-7-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-2-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 123473274

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[3-[4-[2-fluoro-4-[[(1R,2R)-1-[(4-fluorophenyl)carbamoyl]-2-methylcyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]piperazine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[3-[4-[2-fluoro-4-[[(1R,2R)-1-[(4-fluorophenyl)carbamoyl]-2-methylcyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]piperazine-1-carboxylate (CID 69051044) is 2-methylpropyl 4-[3-[4-[2-fluoro-4-[[(1R,2R)-1-[(4-fluorophenyl)carbamoyl]-2-methylcyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]piperazine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[3-[4-[2-fluoro-4-[[(1R,2R)-1-[(4-fluorophenyl)carbamoyl]-2-methylcyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]piperazine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[3-[4-[2-fluoro-4-[[(1R,2R)-1-[(4-fluorophenyl)carbamoyl]-2-methylcyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]piperazine-1-carboxylate is COc1cc2c(Oc3ccc(NC(=O)[C@]4(C(=O)Nc5ccc(F)cc5)C[C@H]4C)cc3F)ccnc2cc1OCCCN1CCN(C(=O)OCC(C)C)CC1.
What is the InChIKey of 2-methylpropyl 4-[3-[4-[2-fluoro-4-[[(1R,2R)-1-[(4-fluorophenyl)carbamoyl]-2-methylcyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]piperazine-1-carboxylate?
The InChIKey is RUOWVQQKPCBYDR-ZCQGCHJCSA-N. The full InChI is InChI=1S/C40H45F2N5O7/c1-25(2)24-53-39(50)47-17-15-46(16-18-47)14-5-19-52-36-22-32-30(21-35(36)51-4)33(12-13-43-32)54-34-11-10-29(20-31(34)42)45-38(49)40(23-26(40)3)37(48)44-28-8-6-27(41)7-9-28/h6-13,20-22,25-26H,5,14-19,23-24H2,1-4H3,(H,44,48)(H,45,49)/t26-,40-/m1/s1.
What are the key properties of 2-methylpropyl 4-[3-[4-[2-fluoro-4-[[(1R,2R)-1-[(4-fluorophenyl)carbamoyl]-2-methylcyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]piperazine-1-carboxylate?
2-methylpropyl 4-[3-[4-[2-fluoro-4-[[(1R,2R)-1-[(4-fluorophenyl)carbamoyl]-2-methylcyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]piperazine-1-carboxylate has a molecular weight of 745.82 g/mol, XLogP of 7.10, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[3-[4-[2-fluoro-4-[[(1R,2R)-1-[(4-fluorophenyl)carbamoyl]-2-methylcyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]piperazine-1-carboxylate is sourced from PubChem (CID 69051044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).