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

C17H25ClN2O4 — CID 13222984

IUPAC(3S,4R)-2,2-dimethyl-4-(4-methylpiperidin-1-yl)-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
SMILESCC1CCN([C@@H]2c3cc([N+](=O)[O-])ccc3OC(C)(C)[C@H]2O)CC1.Cl
InChIInChI=1S/C17H24N2O4.ClH/c1-11-6-8-18(9-7-11)15-13-10-12(19(21)22)4-5-14(13)23-17(2,3)16(15)20;/h4-5,10-11,15-16,20H,6-9H2,1-3H3;1H/t15-,16+;/m1./s1
InChIKeyPNBXKEIHWLRMHB-RCPFAERMSA-N
MW356.85 g/mol
LogP3.32
Rot. Bonds2

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

(3S,4R)-2,2-dimethyl-4-(4-methylpiperidin-1-yl)-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride (PubChem CID 13222984) has the molecular formula C17H25ClN2O4 and a molecular weight of 356.85 g/mol. Its IUPAC name is (3S,4R)-2,2-dimethyl-4-(4-methylpiperidin-1-yl)-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-2,2-dimethyl-4-(4-methylpiperidin-1-yl)-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
PubChem CID13222984
Molecular FormulaC17H25ClN2O4
Molecular Weight356.85 g/mol
Exact Mass356.15
IUPAC Name(3S,4R)-2,2-dimethyl-4-(4-methylpiperidin-1-yl)-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
SMILESCC1CCN([C@@H]2c3cc([N+](=O)[O-])ccc3OC(C)(C)[C@H]2O)CC1.Cl
InChIInChI=1S/C17H24N2O4.ClH/c1-11-6-8-18(9-7-11)15-13-10-12(19(21)22)4-5-14(13)23-17(2,3)16(15)20;/h4-5,10-11,15-16,20H,6-9H2,1-3H3;1H/t15-,16+;/m1./s1
InChIKeyPNBXKEIHWLRMHB-RCPFAERMSA-N
XLogP3.32
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 53.32
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-2,2-dimethyl-4-(4-methylpiperidin-1-yl)-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride?
The IUPAC name of (3S,4R)-2,2-dimethyl-4-(4-methylpiperidin-1-yl)-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride (CID 13222984) is (3S,4R)-2,2-dimethyl-4-(4-methylpiperidin-1-yl)-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride.
What is the SMILES notation for (3S,4R)-2,2-dimethyl-4-(4-methylpiperidin-1-yl)-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride?
The canonical SMILES for (3S,4R)-2,2-dimethyl-4-(4-methylpiperidin-1-yl)-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride is CC1CCN([C@@H]2c3cc([N+](=O)[O-])ccc3OC(C)(C)[C@H]2O)CC1.Cl.
What is the InChIKey of (3S,4R)-2,2-dimethyl-4-(4-methylpiperidin-1-yl)-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride?
The InChIKey is PNBXKEIHWLRMHB-RCPFAERMSA-N. The full InChI is InChI=1S/C17H24N2O4.ClH/c1-11-6-8-18(9-7-11)15-13-10-12(19(21)22)4-5-14(13)23-17(2,3)16(15)20;/h4-5,10-11,15-16,20H,6-9H2,1-3H3;1H/t15-,16+;/m1./s1.
What are the key properties of (3S,4R)-2,2-dimethyl-4-(4-methylpiperidin-1-yl)-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride?
(3S,4R)-2,2-dimethyl-4-(4-methylpiperidin-1-yl)-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride has a molecular weight of 356.85 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-2,2-dimethyl-4-(4-methylpiperidin-1-yl)-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride is sourced from PubChem (CID 13222984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).