N-(1-aminoethyl)-5-fluoro-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxamide

C22H30FN5O2 — CID 123992810

IUPACN-(1-aminoethyl)-5-fluoro-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxamide
SMILESCC(N)NC(=O)c1cc2c(F)cccc2nc1N1CCC(NC2CCOCC2)CC1
InChIInChI=1S/C22H30FN5O2/c1-14(24)25-22(29)18-13-17-19(23)3-2-4-20(17)27-21(18)28-9-5-15(6-10-28)26-16-7-11-30-12-8-16/h2-4,13-16,26H,5-12,24H2,1H3,(H,25,29)
InChIKeyFMRRNZGXUQVLSW-UHFFFAOYSA-N
MW415.51 g/mol
LogP2.15
Rot. Bonds5

About N-(1-aminoethyl)-5-fluoro-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxamide

N-(1-aminoethyl)-5-fluoro-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxamide (PubChem CID 123992810) has the molecular formula C22H30FN5O2 and a molecular weight of 415.51 g/mol. Its IUPAC name is N-(1-aminoethyl)-5-fluoro-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1-aminoethyl)-5-fluoro-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxamide
PubChem CID123992810
Molecular FormulaC22H30FN5O2
Molecular Weight415.51 g/mol
Exact Mass415.24
IUPAC NameN-(1-aminoethyl)-5-fluoro-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxamide
SMILESCC(N)NC(=O)c1cc2c(F)cccc2nc1N1CCC(NC2CCOCC2)CC1
InChIInChI=1S/C22H30FN5O2/c1-14(24)25-22(29)18-13-17-19(23)3-2-4-20(17)27-21(18)28-9-5-15(6-10-28)26-16-7-11-30-12-8-16/h2-4,13-16,26H,5-12,24H2,1H3,(H,25,29)
InChIKeyFMRRNZGXUQVLSW-UHFFFAOYSA-N
XLogP2.15
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-aminoethyl)-5-fluoro-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxamide?
The IUPAC name of N-(1-aminoethyl)-5-fluoro-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxamide (CID 123992810) is N-(1-aminoethyl)-5-fluoro-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxamide.
What is the SMILES notation for N-(1-aminoethyl)-5-fluoro-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxamide?
The canonical SMILES for N-(1-aminoethyl)-5-fluoro-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxamide is CC(N)NC(=O)c1cc2c(F)cccc2nc1N1CCC(NC2CCOCC2)CC1.
What is the InChIKey of N-(1-aminoethyl)-5-fluoro-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxamide?
The InChIKey is FMRRNZGXUQVLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O2/c1-14(24)25-22(29)18-13-17-19(23)3-2-4-20(17)27-21(18)28-9-5-15(6-10-28)26-16-7-11-30-12-8-16/h2-4,13-16,26H,5-12,24H2,1H3,(H,25,29).
What are the key properties of N-(1-aminoethyl)-5-fluoro-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxamide?
N-(1-aminoethyl)-5-fluoro-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxamide has a molecular weight of 415.51 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminoethyl)-5-fluoro-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxamide is sourced from PubChem (CID 123992810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).