2-[(4E)-3,3-dimethyl-4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-6-methyl-3-nitropyridine

C22H24N4O2 — CID 137371989

IUPAC2-[(4E)-3,3-dimethyl-4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-6-methyl-3-nitropyridine
SMILESCc1cccc(C#C/C=C2\CCN(c3nc(C)ccc3[N+](=O)[O-])CC2(C)C)n1
InChIInChI=1S/C22H24N4O2/c1-16-7-5-9-19(23-16)10-6-8-18-13-14-25(15-22(18,3)4)21-20(26(27)28)12-11-17(2)24-21/h5,7-9,11-12H,13-15H2,1-4H3/b18-8+
InChIKeyBENDNRGSKUSAGR-QGMBQPNBSA-N
MW376.46 g/mol
LogP4.22
Rot. Bonds2

About 2-[(4E)-3,3-dimethyl-4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-6-methyl-3-nitropyridine

2-[(4E)-3,3-dimethyl-4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-6-methyl-3-nitropyridine (PubChem CID 137371989) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-[(4E)-3,3-dimethyl-4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-6-methyl-3-nitropyridine.

Molecular Properties

Compound Name2-[(4E)-3,3-dimethyl-4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-6-methyl-3-nitropyridine
PubChem CID137371989
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name2-[(4E)-3,3-dimethyl-4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-6-methyl-3-nitropyridine
SMILESCc1cccc(C#C/C=C2\CCN(c3nc(C)ccc3[N+](=O)[O-])CC2(C)C)n1
InChIInChI=1S/C22H24N4O2/c1-16-7-5-9-19(23-16)10-6-8-18-13-14-25(15-22(18,3)4)21-20(26(27)28)12-11-17(2)24-21/h5,7-9,11-12H,13-15H2,1-4H3/b18-8+
InChIKeyBENDNRGSKUSAGR-QGMBQPNBSA-N
XLogP4.22
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-3,3-dimethyl-4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-6-methyl-3-nitropyridine?
The IUPAC name of 2-[(4E)-3,3-dimethyl-4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-6-methyl-3-nitropyridine (CID 137371989) is 2-[(4E)-3,3-dimethyl-4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-6-methyl-3-nitropyridine.
What is the SMILES notation for 2-[(4E)-3,3-dimethyl-4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-6-methyl-3-nitropyridine?
The canonical SMILES for 2-[(4E)-3,3-dimethyl-4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-6-methyl-3-nitropyridine is Cc1cccc(C#C/C=C2\CCN(c3nc(C)ccc3[N+](=O)[O-])CC2(C)C)n1.
What is the InChIKey of 2-[(4E)-3,3-dimethyl-4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-6-methyl-3-nitropyridine?
The InChIKey is BENDNRGSKUSAGR-QGMBQPNBSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-16-7-5-9-19(23-16)10-6-8-18-13-14-25(15-22(18,3)4)21-20(26(27)28)12-11-17(2)24-21/h5,7-9,11-12H,13-15H2,1-4H3/b18-8+.
What are the key properties of 2-[(4E)-3,3-dimethyl-4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-6-methyl-3-nitropyridine?
2-[(4E)-3,3-dimethyl-4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-6-methyl-3-nitropyridine has a molecular weight of 376.46 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-3,3-dimethyl-4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-6-methyl-3-nitropyridine is sourced from PubChem (CID 137371989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).