(3S,4R)-2,2-dimethyl-6-nitro-4-(2-pyrrolidin-1-ylethylamino)-3,4-dihydrochromen-3-ol;dihydrochloride

C17H27Cl2N3O4 — CID 13222963

IUPAC(3S,4R)-2,2-dimethyl-6-nitro-4-(2-pyrrolidin-1-ylethylamino)-3,4-dihydrochromen-3-ol;dihydrochloride
SMILESCC1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](NCCN2CCCC2)[C@@H]1O.Cl.Cl
InChIInChI=1S/C17H25N3O4.2ClH/c1-17(2)16(21)15(18-7-10-19-8-3-4-9-19)13-11-12(20(22)23)5-6-14(13)24-17;;/h5-6,11,15-16,18,21H,3-4,7-10H2,1-2H3;2*1H/t15-,16+;;/m1../s1
InChIKeyOCBBCGWDZIWMGT-AFMFUHLNSA-N
MW408.33 g/mol
LogP2.70
Rot. Bonds5

About (3S,4R)-2,2-dimethyl-6-nitro-4-(2-pyrrolidin-1-ylethylamino)-3,4-dihydrochromen-3-ol;dihydrochloride

(3S,4R)-2,2-dimethyl-6-nitro-4-(2-pyrrolidin-1-ylethylamino)-3,4-dihydrochromen-3-ol;dihydrochloride (PubChem CID 13222963) has the molecular formula C17H27Cl2N3O4 and a molecular weight of 408.33 g/mol. Its IUPAC name is (3S,4R)-2,2-dimethyl-6-nitro-4-(2-pyrrolidin-1-ylethylamino)-3,4-dihydrochromen-3-ol;dihydrochloride.

Molecular Properties

Compound Name(3S,4R)-2,2-dimethyl-6-nitro-4-(2-pyrrolidin-1-ylethylamino)-3,4-dihydrochromen-3-ol;dihydrochloride
PubChem CID13222963
Molecular FormulaC17H27Cl2N3O4
Molecular Weight408.33 g/mol
Exact Mass407.14
IUPAC Name(3S,4R)-2,2-dimethyl-6-nitro-4-(2-pyrrolidin-1-ylethylamino)-3,4-dihydrochromen-3-ol;dihydrochloride
SMILESCC1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](NCCN2CCCC2)[C@@H]1O.Cl.Cl
InChIInChI=1S/C17H25N3O4.2ClH/c1-17(2)16(21)15(18-7-10-19-8-3-4-9-19)13-11-12(20(22)23)5-6-14(13)24-17;;/h5-6,11,15-16,18,21H,3-4,7-10H2,1-2H3;2*1H/t15-,16+;;/m1../s1
InChIKeyOCBBCGWDZIWMGT-AFMFUHLNSA-N
XLogP2.70
TPSA87.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (3S,4R)-2,2-dimethyl-6-nitro-4-(2-pyrrolidin-1-ylethylamino)-3,4-dihydrochromen-3-ol;dihydrochloride?
The IUPAC name of (3S,4R)-2,2-dimethyl-6-nitro-4-(2-pyrrolidin-1-ylethylamino)-3,4-dihydrochromen-3-ol;dihydrochloride (CID 13222963) is (3S,4R)-2,2-dimethyl-6-nitro-4-(2-pyrrolidin-1-ylethylamino)-3,4-dihydrochromen-3-ol;dihydrochloride.
What is the SMILES notation for (3S,4R)-2,2-dimethyl-6-nitro-4-(2-pyrrolidin-1-ylethylamino)-3,4-dihydrochromen-3-ol;dihydrochloride?
The canonical SMILES for (3S,4R)-2,2-dimethyl-6-nitro-4-(2-pyrrolidin-1-ylethylamino)-3,4-dihydrochromen-3-ol;dihydrochloride is CC1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](NCCN2CCCC2)[C@@H]1O.Cl.Cl.
What is the InChIKey of (3S,4R)-2,2-dimethyl-6-nitro-4-(2-pyrrolidin-1-ylethylamino)-3,4-dihydrochromen-3-ol;dihydrochloride?
The InChIKey is OCBBCGWDZIWMGT-AFMFUHLNSA-N. The full InChI is InChI=1S/C17H25N3O4.2ClH/c1-17(2)16(21)15(18-7-10-19-8-3-4-9-19)13-11-12(20(22)23)5-6-14(13)24-17;;/h5-6,11,15-16,18,21H,3-4,7-10H2,1-2H3;2*1H/t15-,16+;;/m1../s1.
What are the key properties of (3S,4R)-2,2-dimethyl-6-nitro-4-(2-pyrrolidin-1-ylethylamino)-3,4-dihydrochromen-3-ol;dihydrochloride?
(3S,4R)-2,2-dimethyl-6-nitro-4-(2-pyrrolidin-1-ylethylamino)-3,4-dihydrochromen-3-ol;dihydrochloride has a molecular weight of 408.33 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-2,2-dimethyl-6-nitro-4-(2-pyrrolidin-1-ylethylamino)-3,4-dihydrochromen-3-ol;dihydrochloride is sourced from PubChem (CID 13222963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).