2,6-bis[(3S)-3-(methoxymethyl)piperidin-1-yl]-3-nitropyridine

C19H30N4O4 — CID 99794916

IUPAC2,6-bis[(3S)-3-(methoxymethyl)piperidin-1-yl]-3-nitropyridine
SMILESCOC[C@H]1CCCN(c2ccc([N+](=O)[O-])c(N3CCC[C@H](COC)C3)n2)C1
InChIInChI=1S/C19H30N4O4/c1-26-13-15-5-3-9-21(11-15)18-8-7-17(23(24)25)19(20-18)22-10-4-6-16(12-22)14-27-2/h7-8,15-16H,3-6,9-14H2,1-2H3/t15-,16-/m0/s1
InChIKeyPQOLFEDGBNQOJT-HOTGVXAUSA-N
MW378.47 g/mol
LogP2.72
Rot. Bonds7

About 2,6-bis[(3S)-3-(methoxymethyl)piperidin-1-yl]-3-nitropyridine

2,6-bis[(3S)-3-(methoxymethyl)piperidin-1-yl]-3-nitropyridine (PubChem CID 99794916) has the molecular formula C19H30N4O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is 2,6-bis[(3S)-3-(methoxymethyl)piperidin-1-yl]-3-nitropyridine.

Molecular Properties

Compound Name2,6-bis[(3S)-3-(methoxymethyl)piperidin-1-yl]-3-nitropyridine
PubChem CID99794916
Molecular FormulaC19H30N4O4
Molecular Weight378.47 g/mol
Exact Mass378.23
IUPAC Name2,6-bis[(3S)-3-(methoxymethyl)piperidin-1-yl]-3-nitropyridine
SMILESCOC[C@H]1CCCN(c2ccc([N+](=O)[O-])c(N3CCC[C@H](COC)C3)n2)C1
InChIInChI=1S/C19H30N4O4/c1-26-13-15-5-3-9-21(11-15)18-8-7-17(23(24)25)19(20-18)22-10-4-6-16(12-22)14-27-2/h7-8,15-16H,3-6,9-14H2,1-2H3/t15-,16-/m0/s1
InChIKeyPQOLFEDGBNQOJT-HOTGVXAUSA-N
XLogP2.72
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.72
H-Bond Donors ≤ 50
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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Related Compounds

6-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methyl-5-nitropyridin-2-amine
CID 80844291
[1-(6-methoxy-3-nitro-2-pyridinyl)piperidin-3-yl]methanamine
CID 115323231
N-ethyl-6-[3-(methoxymethyl)pyrrolidin-1-yl]-5-nitropyridin-2-amine
CID 80844959
[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-3-yl]methanol
CID 81137665
5-[3-(methoxymethyl)piperidin-1-yl]-2-nitroaniline
CID 106751923
6-[4-(methoxymethyl)piperidin-1-yl]-5-nitropyridine-2-carboxylic acid
CID 114404163
3-nitro-6-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]pyridin-2-amine
CID 79827982
3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-3-yl]propanoic acid
CID 81141690
6-(3-aminopiperidin-1-yl)-3-nitropyridine-2-carbonitrile
CID 103472225
1-[3-chloro-6-[3-(methoxymethyl)piperidin-1-yl]-2-pyridinyl]-N-methylmethanamine
CID 106589169
N-ethyl-6-(3-methoxypiperidin-1-yl)-5-nitropyridin-2-amine
CID 102971578
[6-[3-(methoxymethyl)piperidin-1-yl]-2-pyridinyl]methanol
CID 106588319

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[(3S)-3-(methoxymethyl)piperidin-1-yl]-3-nitropyridine?
The IUPAC name of 2,6-bis[(3S)-3-(methoxymethyl)piperidin-1-yl]-3-nitropyridine (CID 99794916) is 2,6-bis[(3S)-3-(methoxymethyl)piperidin-1-yl]-3-nitropyridine.
What is the SMILES notation for 2,6-bis[(3S)-3-(methoxymethyl)piperidin-1-yl]-3-nitropyridine?
The canonical SMILES for 2,6-bis[(3S)-3-(methoxymethyl)piperidin-1-yl]-3-nitropyridine is COC[C@H]1CCCN(c2ccc([N+](=O)[O-])c(N3CCC[C@H](COC)C3)n2)C1.
What is the InChIKey of 2,6-bis[(3S)-3-(methoxymethyl)piperidin-1-yl]-3-nitropyridine?
The InChIKey is PQOLFEDGBNQOJT-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H30N4O4/c1-26-13-15-5-3-9-21(11-15)18-8-7-17(23(24)25)19(20-18)22-10-4-6-16(12-22)14-27-2/h7-8,15-16H,3-6,9-14H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of 2,6-bis[(3S)-3-(methoxymethyl)piperidin-1-yl]-3-nitropyridine?
2,6-bis[(3S)-3-(methoxymethyl)piperidin-1-yl]-3-nitropyridine has a molecular weight of 378.47 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[(3S)-3-(methoxymethyl)piperidin-1-yl]-3-nitropyridine is sourced from PubChem (CID 99794916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).