(3S,4R)-2,2-dimethyl-6-nitro-4-(4-phenylpiperazin-1-yl)-3,4-dihydrochromen-3-ol;hydrochloride

C21H26ClN3O4 — CID 13222990

IUPAC(3S,4R)-2,2-dimethyl-6-nitro-4-(4-phenylpiperazin-1-yl)-3,4-dihydrochromen-3-ol;hydrochloride
SMILESCC1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](N2CCN(c3ccccc3)CC2)[C@@H]1O.Cl
InChIInChI=1S/C21H25N3O4.ClH/c1-21(2)20(25)19(17-14-16(24(26)27)8-9-18(17)28-21)23-12-10-22(11-13-23)15-6-4-3-5-7-15;/h3-9,14,19-20,25H,10-13H2,1-2H3;1H/t19-,20+;/m1./s1
InChIKeyIOZDQEOJBIVZDL-FDOHDBATSA-N
MW419.91 g/mol
LogP3.41
Rot. Bonds3

About (3S,4R)-2,2-dimethyl-6-nitro-4-(4-phenylpiperazin-1-yl)-3,4-dihydrochromen-3-ol;hydrochloride

(3S,4R)-2,2-dimethyl-6-nitro-4-(4-phenylpiperazin-1-yl)-3,4-dihydrochromen-3-ol;hydrochloride (PubChem CID 13222990) has the molecular formula C21H26ClN3O4 and a molecular weight of 419.91 g/mol. Its IUPAC name is (3S,4R)-2,2-dimethyl-6-nitro-4-(4-phenylpiperazin-1-yl)-3,4-dihydrochromen-3-ol;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-2,2-dimethyl-6-nitro-4-(4-phenylpiperazin-1-yl)-3,4-dihydrochromen-3-ol;hydrochloride
PubChem CID13222990
Molecular FormulaC21H26ClN3O4
Molecular Weight419.91 g/mol
Exact Mass419.16
IUPAC Name(3S,4R)-2,2-dimethyl-6-nitro-4-(4-phenylpiperazin-1-yl)-3,4-dihydrochromen-3-ol;hydrochloride
SMILESCC1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](N2CCN(c3ccccc3)CC2)[C@@H]1O.Cl
InChIInChI=1S/C21H25N3O4.ClH/c1-21(2)20(25)19(17-14-16(24(26)27)8-9-18(17)28-21)23-12-10-22(11-13-23)15-6-4-3-5-7-15;/h3-9,14,19-20,25H,10-13H2,1-2H3;1H/t19-,20+;/m1./s1
InChIKeyIOZDQEOJBIVZDL-FDOHDBATSA-N
XLogP3.41
TPSA79.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 53.41
H-Bond Donors ≤ 51
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-(4-phenylpiperazin-1-yl)-3,4-dihydrochromen-3-ol;hydrochloride?
The IUPAC name of (3S,4R)-2,2-dimethyl-6-nitro-4-(4-phenylpiperazin-1-yl)-3,4-dihydrochromen-3-ol;hydrochloride (CID 13222990) is (3S,4R)-2,2-dimethyl-6-nitro-4-(4-phenylpiperazin-1-yl)-3,4-dihydrochromen-3-ol;hydrochloride.
What is the SMILES notation for (3S,4R)-2,2-dimethyl-6-nitro-4-(4-phenylpiperazin-1-yl)-3,4-dihydrochromen-3-ol;hydrochloride?
The canonical SMILES for (3S,4R)-2,2-dimethyl-6-nitro-4-(4-phenylpiperazin-1-yl)-3,4-dihydrochromen-3-ol;hydrochloride is CC1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](N2CCN(c3ccccc3)CC2)[C@@H]1O.Cl.
What is the InChIKey of (3S,4R)-2,2-dimethyl-6-nitro-4-(4-phenylpiperazin-1-yl)-3,4-dihydrochromen-3-ol;hydrochloride?
The InChIKey is IOZDQEOJBIVZDL-FDOHDBATSA-N. The full InChI is InChI=1S/C21H25N3O4.ClH/c1-21(2)20(25)19(17-14-16(24(26)27)8-9-18(17)28-21)23-12-10-22(11-13-23)15-6-4-3-5-7-15;/h3-9,14,19-20,25H,10-13H2,1-2H3;1H/t19-,20+;/m1./s1.
What are the key properties of (3S,4R)-2,2-dimethyl-6-nitro-4-(4-phenylpiperazin-1-yl)-3,4-dihydrochromen-3-ol;hydrochloride?
(3S,4R)-2,2-dimethyl-6-nitro-4-(4-phenylpiperazin-1-yl)-3,4-dihydrochromen-3-ol;hydrochloride has a molecular weight of 419.91 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 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-(4-phenylpiperazin-1-yl)-3,4-dihydrochromen-3-ol;hydrochloride is sourced from PubChem (CID 13222990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).