(NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]methylidene]hydroxylamine

C26H22ClF2N5O — CID 146676579

IUPAC(NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]methylidene]hydroxylamine
SMILESNC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4cncc(Cl)c4/C=N/O)cc23)CC1
InChIInChI=1S/C26H22ClF2N5O/c27-24-14-31-11-21(23(24)13-33-35)15-1-2-25-20(9-15)26(34-5-3-19(30)4-6-34)22(12-32-25)16-7-17(28)10-18(29)8-16/h1-2,7-14,19,35H,3-6,30H2/b33-13+
InChIKeyMIZXKKWBPVKUEJ-IIHBXENTSA-N
MW493.95 g/mol
LogP5.63
Rot. Bonds4

About (NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]methylidene]hydroxylamine

(NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]methylidene]hydroxylamine (PubChem CID 146676579) has the molecular formula C26H22ClF2N5O and a molecular weight of 493.95 g/mol. Its IUPAC name is (NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]methylidene]hydroxylamine
PubChem CID146676579
Molecular FormulaC26H22ClF2N5O
Molecular Weight493.95 g/mol
Exact Mass493.15
IUPAC Name(NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]methylidene]hydroxylamine
SMILESNC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4cncc(Cl)c4/C=N/O)cc23)CC1
InChIInChI=1S/C26H22ClF2N5O/c27-24-14-31-11-21(23(24)13-33-35)15-1-2-25-20(9-15)26(34-5-3-19(30)4-6-34)22(12-32-25)16-7-17(28)10-18(29)8-16/h1-2,7-14,19,35H,3-6,30H2/b33-13+
InChIKeyMIZXKKWBPVKUEJ-IIHBXENTSA-N
XLogP5.63
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.95
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]methylidene]hydroxylamine (CID 146676579) is (NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]methylidene]hydroxylamine is NC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4cncc(Cl)c4/C=N/O)cc23)CC1.
What is the InChIKey of (NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]methylidene]hydroxylamine?
The InChIKey is MIZXKKWBPVKUEJ-IIHBXENTSA-N. The full InChI is InChI=1S/C26H22ClF2N5O/c27-24-14-31-11-21(23(24)13-33-35)15-1-2-25-20(9-15)26(34-5-3-19(30)4-6-34)22(12-32-25)16-7-17(28)10-18(29)8-16/h1-2,7-14,19,35H,3-6,30H2/b33-13+.
What are the key properties of (NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]methylidene]hydroxylamine?
(NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]methylidene]hydroxylamine has a molecular weight of 493.95 g/mol, XLogP of 5.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]methylidene]hydroxylamine is sourced from PubChem (CID 146676579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).