N-(1-aminoethylidene)-6-ethyl-8-fluoro-4-methyl-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxamide

C25H34FN5O2 — CID 142432357

IUPACN-(1-aminoethylidene)-6-ethyl-8-fluoro-4-methyl-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxamide
SMILESCCc1cc(F)c2nc(N3CCC(NC4CCOCC4)CC3)c(C(=O)/N=C(\C)N)c(C)c2c1
InChIInChI=1S/C25H34FN5O2/c1-4-17-13-20-15(2)22(25(32)28-16(3)27)24(30-23(20)21(26)14-17)31-9-5-18(6-10-31)29-19-7-11-33-12-8-19/h13-14,18-19,29H,4-12H2,1-3H3,(H2,27,28,32)
InChIKeyQBQZVHLGLYQXTB-UHFFFAOYSA-N
MW455.58 g/mol
LogP3.50
Rot. Bonds5

About N-(1-aminoethylidene)-6-ethyl-8-fluoro-4-methyl-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxamide

N-(1-aminoethylidene)-6-ethyl-8-fluoro-4-methyl-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxamide (PubChem CID 142432357) has the molecular formula C25H34FN5O2 and a molecular weight of 455.58 g/mol. Its IUPAC name is N-(1-aminoethylidene)-6-ethyl-8-fluoro-4-methyl-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1-aminoethylidene)-6-ethyl-8-fluoro-4-methyl-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxamide
PubChem CID142432357
Molecular FormulaC25H34FN5O2
Molecular Weight455.58 g/mol
Exact Mass455.27
IUPAC NameN-(1-aminoethylidene)-6-ethyl-8-fluoro-4-methyl-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxamide
SMILESCCc1cc(F)c2nc(N3CCC(NC4CCOCC4)CC3)c(C(=O)/N=C(\C)N)c(C)c2c1
InChIInChI=1S/C25H34FN5O2/c1-4-17-13-20-15(2)22(25(32)28-16(3)27)24(30-23(20)21(26)14-17)31-9-5-18(6-10-31)29-19-7-11-33-12-8-19/h13-14,18-19,29H,4-12H2,1-3H3,(H2,27,28,32)
InChIKeyQBQZVHLGLYQXTB-UHFFFAOYSA-N
XLogP3.50
TPSA92.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-aminoethylidene)-6-ethyl-8-fluoro-4-methyl-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxamide?
The IUPAC name of N-(1-aminoethylidene)-6-ethyl-8-fluoro-4-methyl-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxamide (CID 142432357) is N-(1-aminoethylidene)-6-ethyl-8-fluoro-4-methyl-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxamide.
What is the SMILES notation for N-(1-aminoethylidene)-6-ethyl-8-fluoro-4-methyl-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxamide?
The canonical SMILES for N-(1-aminoethylidene)-6-ethyl-8-fluoro-4-methyl-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxamide is CCc1cc(F)c2nc(N3CCC(NC4CCOCC4)CC3)c(C(=O)/N=C(\C)N)c(C)c2c1.
What is the InChIKey of N-(1-aminoethylidene)-6-ethyl-8-fluoro-4-methyl-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxamide?
The InChIKey is QBQZVHLGLYQXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN5O2/c1-4-17-13-20-15(2)22(25(32)28-16(3)27)24(30-23(20)21(26)14-17)31-9-5-18(6-10-31)29-19-7-11-33-12-8-19/h13-14,18-19,29H,4-12H2,1-3H3,(H2,27,28,32).
What are the key properties of N-(1-aminoethylidene)-6-ethyl-8-fluoro-4-methyl-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxamide?
N-(1-aminoethylidene)-6-ethyl-8-fluoro-4-methyl-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxamide has a molecular weight of 455.58 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminoethylidene)-6-ethyl-8-fluoro-4-methyl-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxamide is sourced from PubChem (CID 142432357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).