7-amino-2,2-dimethyl-6-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;methane

C17H27N3O4 — CID 70528219

IUPAC7-amino-2,2-dimethyl-6-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;methane
SMILESC.CC1(C)Oc2cc(N)c([N+](=O)[O-])cc2C(N2CCCCC2)C1O
InChIInChI=1S/C16H23N3O4.CH4/c1-16(2)15(20)14(18-6-4-3-5-7-18)10-8-12(19(21)22)11(17)9-13(10)23-16;/h8-9,14-15,20H,3-7,17H2,1-2H3;1H4
InChIKeyBJQYFRUCVGREBY-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.87
Rot. Bonds2

About 7-amino-2,2-dimethyl-6-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;methane

7-amino-2,2-dimethyl-6-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;methane (PubChem CID 70528219) has the molecular formula C17H27N3O4 and a molecular weight of 337.42 g/mol. Its IUPAC name is 7-amino-2,2-dimethyl-6-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;methane.

Molecular Properties

Compound Name7-amino-2,2-dimethyl-6-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;methane
PubChem CID70528219
Molecular FormulaC17H27N3O4
Molecular Weight337.42 g/mol
Exact Mass337.20
IUPAC Name7-amino-2,2-dimethyl-6-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;methane
SMILESC.CC1(C)Oc2cc(N)c([N+](=O)[O-])cc2C(N2CCCCC2)C1O
InChIInChI=1S/C16H23N3O4.CH4/c1-16(2)15(20)14(18-6-4-3-5-7-18)10-8-12(19(21)22)11(17)9-13(10)23-16;/h8-9,14-15,20H,3-7,17H2,1-2H3;1H4
InChIKeyBJQYFRUCVGREBY-UHFFFAOYSA-N
XLogP2.87
TPSA101.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-2,2-dimethyl-7-nitro-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride
CID 45259301
(3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromene-6-carboxamide;methane
CID 70578226
6,6-dimethyl-8-piperidin-1-yl-2,3,7,8-tetrahydro-1H-pyrano[2,3-f]benzimidazol-7-ol;hydrate;dihydrochloride
CID 70513822
(3R,4S)-2,2-dimethyl-4-morpholin-4-yl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
CID 70620048
(3S,4R)-6-methoxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride
CID 13223035
(3R,4S)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromene-6-carbonitrile;hydrochloride
CID 70411192
benzyl (2S)-2-[[(3S,4R)-6-amino-3-hydroxy-2,2-dimethyl-7-nitro-3,4-dihydrochromen-4-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 162058670
(3S,4R)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol
CID 88771836
N-(3-hydroxy-2,2,7-trimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-6-yl)-2-phenylacetamide
CID 54064766
(3S,4R)-4-(2,5-dimethylpyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
CID 13222981
2,4-dinitro-5-piperidin-1-ylaniline
CID 17352651
(3R,4S)-4-amino-2,2-dimethyl-7-nitro-3,4-dihydrochromen-3-ol
CID 54090204

Frequently Asked Questions

What is the IUPAC name of 7-amino-2,2-dimethyl-6-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;methane?
The IUPAC name of 7-amino-2,2-dimethyl-6-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;methane (CID 70528219) is 7-amino-2,2-dimethyl-6-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;methane.
What is the SMILES notation for 7-amino-2,2-dimethyl-6-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;methane?
The canonical SMILES for 7-amino-2,2-dimethyl-6-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;methane is C.CC1(C)Oc2cc(N)c([N+](=O)[O-])cc2C(N2CCCCC2)C1O.
What is the InChIKey of 7-amino-2,2-dimethyl-6-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;methane?
The InChIKey is BJQYFRUCVGREBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4.CH4/c1-16(2)15(20)14(18-6-4-3-5-7-18)10-8-12(19(21)22)11(17)9-13(10)23-16;/h8-9,14-15,20H,3-7,17H2,1-2H3;1H4.
What are the key properties of 7-amino-2,2-dimethyl-6-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;methane?
7-amino-2,2-dimethyl-6-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;methane has a molecular weight of 337.42 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2,2-dimethyl-6-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;methane is sourced from PubChem (CID 70528219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).