N-(1-aminoethyl)-6-fluoro-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxamide

C22H30FN5O2 — CID 139324557

IUPACN-(1-aminoethyl)-6-fluoro-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxamide
SMILESCC(N)NC(=O)c1cc2cc(F)ccc2nc1N1CCC(NC2CCOCC2)CC1
InChIInChI=1S/C22H30FN5O2/c1-14(24)25-22(29)19-13-15-12-16(23)2-3-20(15)27-21(19)28-8-4-17(5-9-28)26-18-6-10-30-11-7-18/h2-3,12-14,17-18,26H,4-11,24H2,1H3,(H,25,29)
InChIKeyGUDCSQLBHZGWTK-UHFFFAOYSA-N
MW415.51 g/mol
LogP2.15
Rot. Bonds5

About N-(1-aminoethyl)-6-fluoro-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxamide

N-(1-aminoethyl)-6-fluoro-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxamide (PubChem CID 139324557) has the molecular formula C22H30FN5O2 and a molecular weight of 415.51 g/mol. Its IUPAC name is N-(1-aminoethyl)-6-fluoro-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1-aminoethyl)-6-fluoro-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxamide
PubChem CID139324557
Molecular FormulaC22H30FN5O2
Molecular Weight415.51 g/mol
Exact Mass415.24
IUPAC NameN-(1-aminoethyl)-6-fluoro-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxamide
SMILESCC(N)NC(=O)c1cc2cc(F)ccc2nc1N1CCC(NC2CCOCC2)CC1
InChIInChI=1S/C22H30FN5O2/c1-14(24)25-22(29)19-13-15-12-16(23)2-3-20(15)27-21(19)28-8-4-17(5-9-28)26-18-6-10-30-11-7-18/h2-3,12-14,17-18,26H,4-11,24H2,1H3,(H,25,29)
InChIKeyGUDCSQLBHZGWTK-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)-6-fluoro-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxamide?
The IUPAC name of N-(1-aminoethyl)-6-fluoro-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxamide (CID 139324557) is N-(1-aminoethyl)-6-fluoro-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxamide.
What is the SMILES notation for N-(1-aminoethyl)-6-fluoro-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxamide?
The canonical SMILES for N-(1-aminoethyl)-6-fluoro-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxamide is CC(N)NC(=O)c1cc2cc(F)ccc2nc1N1CCC(NC2CCOCC2)CC1.
What is the InChIKey of N-(1-aminoethyl)-6-fluoro-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxamide?
The InChIKey is GUDCSQLBHZGWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O2/c1-14(24)25-22(29)19-13-15-12-16(23)2-3-20(15)27-21(19)28-8-4-17(5-9-28)26-18-6-10-30-11-7-18/h2-3,12-14,17-18,26H,4-11,24H2,1H3,(H,25,29).
What are the key properties of N-(1-aminoethyl)-6-fluoro-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxamide?
N-(1-aminoethyl)-6-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)-6-fluoro-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxamide is sourced from PubChem (CID 139324557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).