(1S)-1'-(4-nitro-2-pyridinyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-carbonitrile

C19H18N4O2 — CID 71193691

IUPAC(1S)-1'-(4-nitro-2-pyridinyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-carbonitrile
SMILESN#C[C@H]1CC2(CCN(c3cc([N+](=O)[O-])ccn3)CC2)c2ccccc21
InChIInChI=1S/C19H18N4O2/c20-13-14-12-19(17-4-2-1-3-16(14)17)6-9-22(10-7-19)18-11-15(23(24)25)5-8-21-18/h1-5,8,11,14H,6-7,9-10,12H2/t14-/m1/s1
InChIKeyKOOHOMDOEQCKJA-CQSZACIVSA-N
MW334.38 g/mol
LogP3.54
Rot. Bonds2

About (1S)-1'-(4-nitro-2-pyridinyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-carbonitrile

(1S)-1'-(4-nitro-2-pyridinyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-carbonitrile (PubChem CID 71193691) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is (1S)-1'-(4-nitro-2-pyridinyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-carbonitrile.

Molecular Properties

Compound Name(1S)-1'-(4-nitro-2-pyridinyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-carbonitrile
PubChem CID71193691
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name(1S)-1'-(4-nitro-2-pyridinyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-carbonitrile
SMILESN#C[C@H]1CC2(CCN(c3cc([N+](=O)[O-])ccn3)CC2)c2ccccc21
InChIInChI=1S/C19H18N4O2/c20-13-14-12-19(17-4-2-1-3-16(14)17)6-9-22(10-7-19)18-11-15(23(24)25)5-8-21-18/h1-5,8,11,14H,6-7,9-10,12H2/t14-/m1/s1
InChIKeyKOOHOMDOEQCKJA-CQSZACIVSA-N
XLogP3.54
TPSA83.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.54
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'}

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Related Compounds

(1S)-1'-(4-amino-2-pyridinyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-carbonitrile
CID 16730580
(1R)-1'-(4-amino-2-pyridinyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-carbonitrile
CID 69400937
methyl 1'-(4-nitro-2-pyridinyl)spiro[2,3-dihydrochromene-4,4'-piperidine]-2-carboxylate
CID 71193436
2-(4-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline
CID 82120293
N-[1'-(4-amino-2-pyridinyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide
CID 71193378
5-methyl-1'-(4-nitro-2-pyridinyl)spiro[1H-2-benzofuran-3,4'-piperidine]
CID 71193686
N-[(1R)-1'-(4-amino-2-pyridinyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]pyridine-2-carboxamide
CID 69401295
1'-[4-[ethyl(methyl)amino]-2-pyridinyl]-N,N-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide
CID 69408304
5-nitro-2-(4-pyridin-2-ylpiperazin-1-yl)benzaldehyde
CID 4903897
2-[4-(4-nitro-2-pyridinyl)-1,4-diazepan-1-yl]ethanol
CID 63309676
1-[1-(4-nitro-2-pyridinyl)pyrrolidin-3-yl]ethanamine
CID 113360794
3-ethyl-1-(4-nitro-2-pyridinyl)piperidin-4-amine
CID 81460791

Frequently Asked Questions

What is the IUPAC name of (1S)-1'-(4-nitro-2-pyridinyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-carbonitrile?
The IUPAC name of (1S)-1'-(4-nitro-2-pyridinyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-carbonitrile (CID 71193691) is (1S)-1'-(4-nitro-2-pyridinyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-carbonitrile.
What is the SMILES notation for (1S)-1'-(4-nitro-2-pyridinyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-carbonitrile?
The canonical SMILES for (1S)-1'-(4-nitro-2-pyridinyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-carbonitrile is N#C[C@H]1CC2(CCN(c3cc([N+](=O)[O-])ccn3)CC2)c2ccccc21.
What is the InChIKey of (1S)-1'-(4-nitro-2-pyridinyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-carbonitrile?
The InChIKey is KOOHOMDOEQCKJA-CQSZACIVSA-N. The full InChI is InChI=1S/C19H18N4O2/c20-13-14-12-19(17-4-2-1-3-16(14)17)6-9-22(10-7-19)18-11-15(23(24)25)5-8-21-18/h1-5,8,11,14H,6-7,9-10,12H2/t14-/m1/s1.
What are the key properties of (1S)-1'-(4-nitro-2-pyridinyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-carbonitrile?
(1S)-1'-(4-nitro-2-pyridinyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-carbonitrile has a molecular weight of 334.38 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1'-(4-nitro-2-pyridinyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-carbonitrile is sourced from PubChem (CID 71193691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).