1-cyclopropyl-6-fluoro-N-methyl-4-oxo-7-[4-[2-oxo-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]ethyl]piperazin-1-yl]quinoline-3-carboxamide

C38H40FN5O7 — CID 126842393

IUPAC1-cyclopropyl-6-fluoro-N-methyl-4-oxo-7-[4-[2-oxo-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]ethyl]piperazin-1-yl]quinoline-3-carboxamide
SMILESCNC(=O)c1cn(C2CC2)c2cc(N3CCN(CC(=O)Nc4ccc(C(=O)/C=C/c5cc(OC)c(OC)c(OC)c5)cc4)CC3)c(F)cc2c1=O
InChIInChI=1S/C38H40FN5O7/c1-40-38(48)28-21-44(26-10-11-26)30-20-31(29(39)19-27(30)36(28)47)43-15-13-42(14-16-43)22-35(46)41-25-8-6-24(7-9-25)32(45)12-5-23-17-33(49-2)37(51-4)34(18-23)50-3/h5-9,12,17-21,26H,10-11,13-16,22H2,1-4H3,(H,40,48)(H,41,46)/b12-5+
InChIKeySSMRAELGNKPPKT-LFYBBSHMSA-N
MW697.76 g/mol
LogP4.52
Rot. Bonds12

About 1-cyclopropyl-6-fluoro-N-methyl-4-oxo-7-[4-[2-oxo-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]ethyl]piperazin-1-yl]quinoline-3-carboxamide

1-cyclopropyl-6-fluoro-N-methyl-4-oxo-7-[4-[2-oxo-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]ethyl]piperazin-1-yl]quinoline-3-carboxamide (PubChem CID 126842393) has the molecular formula C38H40FN5O7 and a molecular weight of 697.76 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-N-methyl-4-oxo-7-[4-[2-oxo-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]ethyl]piperazin-1-yl]quinoline-3-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-N-methyl-4-oxo-7-[4-[2-oxo-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]ethyl]piperazin-1-yl]quinoline-3-carboxamide
PubChem CID126842393
Molecular FormulaC38H40FN5O7
Molecular Weight697.76 g/mol
Exact Mass697.29
IUPAC Name1-cyclopropyl-6-fluoro-N-methyl-4-oxo-7-[4-[2-oxo-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]ethyl]piperazin-1-yl]quinoline-3-carboxamide
SMILESCNC(=O)c1cn(C2CC2)c2cc(N3CCN(CC(=O)Nc4ccc(C(=O)/C=C/c5cc(OC)c(OC)c(OC)c5)cc4)CC3)c(F)cc2c1=O
InChIInChI=1S/C38H40FN5O7/c1-40-38(48)28-21-44(26-10-11-26)30-20-31(29(39)19-27(30)36(28)47)43-15-13-42(14-16-43)22-35(46)41-25-8-6-24(7-9-25)32(45)12-5-23-17-33(49-2)37(51-4)34(18-23)50-3/h5-9,12,17-21,26H,10-11,13-16,22H2,1-4H3,(H,40,48)(H,41,46)/b12-5+
InChIKeySSMRAELGNKPPKT-LFYBBSHMSA-N
XLogP4.52
TPSA131.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.76
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-N-methyl-4-oxo-7-[4-[2-oxo-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]ethyl]piperazin-1-yl]quinoline-3-carboxamide?
The IUPAC name of 1-cyclopropyl-6-fluoro-N-methyl-4-oxo-7-[4-[2-oxo-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]ethyl]piperazin-1-yl]quinoline-3-carboxamide (CID 126842393) is 1-cyclopropyl-6-fluoro-N-methyl-4-oxo-7-[4-[2-oxo-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]ethyl]piperazin-1-yl]quinoline-3-carboxamide.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-N-methyl-4-oxo-7-[4-[2-oxo-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]ethyl]piperazin-1-yl]quinoline-3-carboxamide?
The canonical SMILES for 1-cyclopropyl-6-fluoro-N-methyl-4-oxo-7-[4-[2-oxo-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]ethyl]piperazin-1-yl]quinoline-3-carboxamide is CNC(=O)c1cn(C2CC2)c2cc(N3CCN(CC(=O)Nc4ccc(C(=O)/C=C/c5cc(OC)c(OC)c(OC)c5)cc4)CC3)c(F)cc2c1=O.
What is the InChIKey of 1-cyclopropyl-6-fluoro-N-methyl-4-oxo-7-[4-[2-oxo-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]ethyl]piperazin-1-yl]quinoline-3-carboxamide?
The InChIKey is SSMRAELGNKPPKT-LFYBBSHMSA-N. The full InChI is InChI=1S/C38H40FN5O7/c1-40-38(48)28-21-44(26-10-11-26)30-20-31(29(39)19-27(30)36(28)47)43-15-13-42(14-16-43)22-35(46)41-25-8-6-24(7-9-25)32(45)12-5-23-17-33(49-2)37(51-4)34(18-23)50-3/h5-9,12,17-21,26H,10-11,13-16,22H2,1-4H3,(H,40,48)(H,41,46)/b12-5+.
What are the key properties of 1-cyclopropyl-6-fluoro-N-methyl-4-oxo-7-[4-[2-oxo-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]ethyl]piperazin-1-yl]quinoline-3-carboxamide?
1-cyclopropyl-6-fluoro-N-methyl-4-oxo-7-[4-[2-oxo-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]ethyl]piperazin-1-yl]quinoline-3-carboxamide has a molecular weight of 697.76 g/mol, XLogP of 4.52, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-N-methyl-4-oxo-7-[4-[2-oxo-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]ethyl]piperazin-1-yl]quinoline-3-carboxamide is sourced from PubChem (CID 126842393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).