2-[4-[hydroxy(1H-imidazol-2-yl)methyl]piperidin-1-yl]-6-nitroquinoline-4-carbonitrile

C19H18N6O3 — CID 86806528

IUPAC2-[4-[hydroxy(1H-imidazol-2-yl)methyl]piperidin-1-yl]-6-nitroquinoline-4-carbonitrile
SMILESN#Cc1cc(N2CCC(C(O)c3ncc[nH]3)CC2)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C19H18N6O3/c20-11-13-9-17(23-16-2-1-14(25(27)28)10-15(13)16)24-7-3-12(4-8-24)18(26)19-21-5-6-22-19/h1-2,5-6,9-10,12,18,26H,3-4,7-8H2,(H,21,22)
InChIKeyHNOZTPYWOYNRLR-UHFFFAOYSA-N
MW378.39 g/mol
LogP2.69
Rot. Bonds4

About 2-[4-[hydroxy(1H-imidazol-2-yl)methyl]piperidin-1-yl]-6-nitroquinoline-4-carbonitrile

2-[4-[hydroxy(1H-imidazol-2-yl)methyl]piperidin-1-yl]-6-nitroquinoline-4-carbonitrile (PubChem CID 86806528) has the molecular formula C19H18N6O3 and a molecular weight of 378.39 g/mol. Its IUPAC name is 2-[4-[hydroxy(1H-imidazol-2-yl)methyl]piperidin-1-yl]-6-nitroquinoline-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[hydroxy(1H-imidazol-2-yl)methyl]piperidin-1-yl]-6-nitroquinoline-4-carbonitrile
PubChem CID86806528
Molecular FormulaC19H18N6O3
Molecular Weight378.39 g/mol
Exact Mass378.14
IUPAC Name2-[4-[hydroxy(1H-imidazol-2-yl)methyl]piperidin-1-yl]-6-nitroquinoline-4-carbonitrile
SMILESN#Cc1cc(N2CCC(C(O)c3ncc[nH]3)CC2)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C19H18N6O3/c20-11-13-9-17(23-16-2-1-14(25(27)28)10-15(13)16)24-7-3-12(4-8-24)18(26)19-21-5-6-22-19/h1-2,5-6,9-10,12,18,26H,3-4,7-8H2,(H,21,22)
InChIKeyHNOZTPYWOYNRLR-UHFFFAOYSA-N
XLogP2.69
TPSA131.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 2-[4-[hydroxy(1H-imidazol-2-yl)methyl]piperidin-1-yl]-6-nitroquinoline-4-carbonitrile?
The IUPAC name of 2-[4-[hydroxy(1H-imidazol-2-yl)methyl]piperidin-1-yl]-6-nitroquinoline-4-carbonitrile (CID 86806528) is 2-[4-[hydroxy(1H-imidazol-2-yl)methyl]piperidin-1-yl]-6-nitroquinoline-4-carbonitrile.
What is the SMILES notation for 2-[4-[hydroxy(1H-imidazol-2-yl)methyl]piperidin-1-yl]-6-nitroquinoline-4-carbonitrile?
The canonical SMILES for 2-[4-[hydroxy(1H-imidazol-2-yl)methyl]piperidin-1-yl]-6-nitroquinoline-4-carbonitrile is N#Cc1cc(N2CCC(C(O)c3ncc[nH]3)CC2)nc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 2-[4-[hydroxy(1H-imidazol-2-yl)methyl]piperidin-1-yl]-6-nitroquinoline-4-carbonitrile?
The InChIKey is HNOZTPYWOYNRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O3/c20-11-13-9-17(23-16-2-1-14(25(27)28)10-15(13)16)24-7-3-12(4-8-24)18(26)19-21-5-6-22-19/h1-2,5-6,9-10,12,18,26H,3-4,7-8H2,(H,21,22).
What are the key properties of 2-[4-[hydroxy(1H-imidazol-2-yl)methyl]piperidin-1-yl]-6-nitroquinoline-4-carbonitrile?
2-[4-[hydroxy(1H-imidazol-2-yl)methyl]piperidin-1-yl]-6-nitroquinoline-4-carbonitrile has a molecular weight of 378.39 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[hydroxy(1H-imidazol-2-yl)methyl]piperidin-1-yl]-6-nitroquinoline-4-carbonitrile is sourced from PubChem (CID 86806528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).