bicyclo[3.1.0]hexa-1(6),2,4-triene;N-carbamoyl-N-[3-fluoro-4-[7-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]-6-methoxyquinolin-4-yl]oxyphenyl]acetamide

C33H35FN4O6 — CID 67194610

IUPACbicyclo[3.1.0]hexa-1(6),2,4-triene;N-carbamoyl-N-[3-fluoro-4-[7-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]-6-methoxyquinolin-4-yl]oxyphenyl]acetamide
SMILESCOc1cc2c(Oc3ccc(N(C(C)=O)C(N)=O)cc3F)ccnc2cc1OCCN1CCC(CO)CC1.c1cc2cc-2c1
InChIInChI=1S/C27H31FN4O6.C6H4/c1-17(34)32(27(29)35)19-3-4-24(21(28)13-19)38-23-5-8-30-22-15-26(25(36-2)14-20(22)23)37-12-11-31-9-6-18(16-33)7-10-31;1-2-5-4-6(5)3-1/h3-5,8,13-15,18,33H,6-7,9-12,16H2,1-2H3,(H2,29,35);1-4H
InChIKeyNVMFVWDFSGPQSA-UHFFFAOYSA-N
MW602.66 g/mol
LogP5.36
Rot. Bonds9

About bicyclo[3.1.0]hexa-1(6),2,4-triene;N-carbamoyl-N-[3-fluoro-4-[7-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]-6-methoxyquinolin-4-yl]oxyphenyl]acetamide

bicyclo[3.1.0]hexa-1(6),2,4-triene;N-carbamoyl-N-[3-fluoro-4-[7-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]-6-methoxyquinolin-4-yl]oxyphenyl]acetamide (PubChem CID 67194610) has the molecular formula C33H35FN4O6 and a molecular weight of 602.66 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene;N-carbamoyl-N-[3-fluoro-4-[7-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]-6-methoxyquinolin-4-yl]oxyphenyl]acetamide.

Molecular Properties

Compound Namebicyclo[3.1.0]hexa-1(6),2,4-triene;N-carbamoyl-N-[3-fluoro-4-[7-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]-6-methoxyquinolin-4-yl]oxyphenyl]acetamide
PubChem CID67194610
Molecular FormulaC33H35FN4O6
Molecular Weight602.66 g/mol
Exact Mass602.25
IUPAC Namebicyclo[3.1.0]hexa-1(6),2,4-triene;N-carbamoyl-N-[3-fluoro-4-[7-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]-6-methoxyquinolin-4-yl]oxyphenyl]acetamide
SMILESCOc1cc2c(Oc3ccc(N(C(C)=O)C(N)=O)cc3F)ccnc2cc1OCCN1CCC(CO)CC1.c1cc2cc-2c1
InChIInChI=1S/C27H31FN4O6.C6H4/c1-17(34)32(27(29)35)19-3-4-24(21(28)13-19)38-23-5-8-30-22-15-26(25(36-2)14-20(22)23)37-12-11-31-9-6-18(16-33)7-10-31;1-2-5-4-6(5)3-1/h3-5,8,13-15,18,33H,6-7,9-12,16H2,1-2H3,(H2,29,35);1-4H
InChIKeyNVMFVWDFSGPQSA-UHFFFAOYSA-N
XLogP5.36
TPSA127.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.66
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze bicyclo[3.1.0]hexa-1(6),2,4-triene;N-carbamoyl-N-[3-fluoro-4-[7-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]-6-methoxyquinolin-4-yl]oxyphenyl]acetamide with MolForge

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Related Compounds

[1-[2-[4-[4-(4-ethylanilino)-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxyethyl]piperidin-4-yl]methanol
CID 142235154
N-[[3-fluoro-4-[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(4-fluorophenyl)acetamide
CID 87305608
bicyclo[3.1.0]hexa-1(6),2,4-triene;S-[N-carbamoyl-4-[7-[2-(diethylamino)ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluoroanilino] ethanethioate
CID 87306234
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-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]-N'-(2-phenylethyl)oxamide
CID 66677912
N-carbamothioyl-N-[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]acetamide
CID 87305708
[[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]methylideneamino]urea
CID 154290494
N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(3-fluorophenyl)acetamide
CID 87305822
1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[[3-(trifluoromethyl)phenyl]methylideneamino]urea
CID 154114272
N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(2-fluorophenyl)acetamide
CID 87305315
1-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]urea
CID 138961740
3-fluoro-4-[6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxybenzamide
CID 67959112

Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;N-carbamoyl-N-[3-fluoro-4-[7-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]-6-methoxyquinolin-4-yl]oxyphenyl]acetamide?
The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;N-carbamoyl-N-[3-fluoro-4-[7-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]-6-methoxyquinolin-4-yl]oxyphenyl]acetamide (CID 67194610) is bicyclo[3.1.0]hexa-1(6),2,4-triene;N-carbamoyl-N-[3-fluoro-4-[7-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]-6-methoxyquinolin-4-yl]oxyphenyl]acetamide.
What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene;N-carbamoyl-N-[3-fluoro-4-[7-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]-6-methoxyquinolin-4-yl]oxyphenyl]acetamide?
The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene;N-carbamoyl-N-[3-fluoro-4-[7-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]-6-methoxyquinolin-4-yl]oxyphenyl]acetamide is COc1cc2c(Oc3ccc(N(C(C)=O)C(N)=O)cc3F)ccnc2cc1OCCN1CCC(CO)CC1.c1cc2cc-2c1.
What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene;N-carbamoyl-N-[3-fluoro-4-[7-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]-6-methoxyquinolin-4-yl]oxyphenyl]acetamide?
The InChIKey is NVMFVWDFSGPQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O6.C6H4/c1-17(34)32(27(29)35)19-3-4-24(21(28)13-19)38-23-5-8-30-22-15-26(25(36-2)14-20(22)23)37-12-11-31-9-6-18(16-33)7-10-31;1-2-5-4-6(5)3-1/h3-5,8,13-15,18,33H,6-7,9-12,16H2,1-2H3,(H2,29,35);1-4H.
What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene;N-carbamoyl-N-[3-fluoro-4-[7-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]-6-methoxyquinolin-4-yl]oxyphenyl]acetamide?
bicyclo[3.1.0]hexa-1(6),2,4-triene;N-carbamoyl-N-[3-fluoro-4-[7-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]-6-methoxyquinolin-4-yl]oxyphenyl]acetamide has a molecular weight of 602.66 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.0]hexa-1(6),2,4-triene;N-carbamoyl-N-[3-fluoro-4-[7-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]-6-methoxyquinolin-4-yl]oxyphenyl]acetamide is sourced from PubChem (CID 67194610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).