5-amino-6-chloro-N-[[4-(3-fluoro-2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide

C20H26ClFN4O2 — CID 90459149

IUPAC5-amino-6-chloro-N-[[4-(3-fluoro-2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide
SMILESCC(O)(CF)CC1(CNC(=O)c2cc(Cl)c(N)c3cccnc23)CCNCC1
InChIInChI=1S/C20H26ClFN4O2/c1-19(28,11-22)10-20(4-7-24-8-5-20)12-26-18(27)14-9-15(21)16(23)13-3-2-6-25-17(13)14/h2-3,6,9,24,28H,4-5,7-8,10-12,23H2,1H3,(H,26,27)
InChIKeySPIBLAZSTIHUDJ-UHFFFAOYSA-N
MW408.91 g/mol
LogP2.68
Rot. Bonds6

About 5-amino-6-chloro-N-[[4-(3-fluoro-2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide

5-amino-6-chloro-N-[[4-(3-fluoro-2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide (PubChem CID 90459149) has the molecular formula C20H26ClFN4O2 and a molecular weight of 408.91 g/mol. Its IUPAC name is 5-amino-6-chloro-N-[[4-(3-fluoro-2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide.

Molecular Properties

Compound Name5-amino-6-chloro-N-[[4-(3-fluoro-2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide
PubChem CID90459149
Molecular FormulaC20H26ClFN4O2
Molecular Weight408.91 g/mol
Exact Mass408.17
IUPAC Name5-amino-6-chloro-N-[[4-(3-fluoro-2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide
SMILESCC(O)(CF)CC1(CNC(=O)c2cc(Cl)c(N)c3cccnc23)CCNCC1
InChIInChI=1S/C20H26ClFN4O2/c1-19(28,11-22)10-20(4-7-24-8-5-20)12-26-18(27)14-9-15(21)16(23)13-3-2-6-25-17(13)14/h2-3,6,9,24,28H,4-5,7-8,10-12,23H2,1H3,(H,26,27)
InChIKeySPIBLAZSTIHUDJ-UHFFFAOYSA-N
XLogP2.68
TPSA100.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]quinoline-8-carboxamide
CID 120890313
6-iodo-5-(iodoamino)-N-[[4-(methylamino)piperidin-4-yl]methyl]quinoline-8-carboxamide
CID 163696293
5-amino-6-chloro-N-[[1-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide
CID 122555447
5-amino-N-(1-aza-4-azoniabicyclo[2.2.2]octan-2-ylmethyl)-6-chloroquinoline-8-carboxamide
CID 142101647
1-(5-amino-6-chloroquinolin-8-yl)-3-[4-fluoro-1-(2-fluoro-2-methylpropyl)piperidin-4-yl]propan-1-one
CID 158008647
5-amino-6-chloro-N-[[3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid
CID 86273064
5-amino-6-chloro-N-[[1-(3-methoxy-2,2-dimethylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid
CID 86273792
N-[[1-(aminomethyl)cyclopropyl]methyl]quinoline-8-carboxamide
CID 115456767
5-amino-6-chloro-N-[[3-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid
CID 86272600
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-oxo-6-pyridin-2-yl-1H-pyridine-3-carboxamide;dihydrochloride
CID 120889018
5-amino-6-chloro-N-[[1-(oxan-4-ylmethyl)pyrrolidin-3-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 162041482
2-(2-fluoroanilino)-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]pyridine-3-carboxamide;dihydrochloride
CID 120890702

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloro-N-[[4-(3-fluoro-2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide?
The IUPAC name of 5-amino-6-chloro-N-[[4-(3-fluoro-2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide (CID 90459149) is 5-amino-6-chloro-N-[[4-(3-fluoro-2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide.
What is the SMILES notation for 5-amino-6-chloro-N-[[4-(3-fluoro-2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide?
The canonical SMILES for 5-amino-6-chloro-N-[[4-(3-fluoro-2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide is CC(O)(CF)CC1(CNC(=O)c2cc(Cl)c(N)c3cccnc23)CCNCC1.
What is the InChIKey of 5-amino-6-chloro-N-[[4-(3-fluoro-2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide?
The InChIKey is SPIBLAZSTIHUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClFN4O2/c1-19(28,11-22)10-20(4-7-24-8-5-20)12-26-18(27)14-9-15(21)16(23)13-3-2-6-25-17(13)14/h2-3,6,9,24,28H,4-5,7-8,10-12,23H2,1H3,(H,26,27).
What are the key properties of 5-amino-6-chloro-N-[[4-(3-fluoro-2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide?
5-amino-6-chloro-N-[[4-(3-fluoro-2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide has a molecular weight of 408.91 g/mol, XLogP of 2.68, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-chloro-N-[[4-(3-fluoro-2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide is sourced from PubChem (CID 90459149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).