(1S,7R)-4-(4-nitronaphthalen-1-yl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

C22H20N2O4 — CID 90917666

IUPAC(1S,7R)-4-(4-nitronaphthalen-1-yl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESCC(C)=C1[C@H]2CC[C@@H]1c1c2c(O)n(-c2ccc([N+](=O)[O-])c3ccccc23)c1O
InChIInChI=1S/C22H20N2O4/c1-11(2)18-14-7-8-15(18)20-19(14)21(25)23(22(20)26)16-9-10-17(24(27)28)13-6-4-3-5-12(13)16/h3-6,9-10,14-15,25-26H,7-8H2,1-2H3/t14-,15+
InChIKeyCIIKMSHFJLSGIK-GASCZTMLSA-N
MW376.41 g/mol
LogP5.26
Rot. Bonds2

About (1S,7R)-4-(4-nitronaphthalen-1-yl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

(1S,7R)-4-(4-nitronaphthalen-1-yl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (PubChem CID 90917666) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is (1S,7R)-4-(4-nitronaphthalen-1-yl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.

Molecular Properties

Compound Name(1S,7R)-4-(4-nitronaphthalen-1-yl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
PubChem CID90917666
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name(1S,7R)-4-(4-nitronaphthalen-1-yl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESCC(C)=C1[C@H]2CC[C@@H]1c1c2c(O)n(-c2ccc([N+](=O)[O-])c3ccccc23)c1O
InChIInChI=1S/C22H20N2O4/c1-11(2)18-14-7-8-15(18)20-19(14)21(25)23(22(20)26)16-9-10-17(24(27)28)13-6-4-3-5-12(13)16/h3-6,9-10,14-15,25-26H,7-8H2,1-2H3/t14-,15+
InChIKeyCIIKMSHFJLSGIK-GASCZTMLSA-N
XLogP5.26
TPSA88.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.41
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 (1S,7R)-4-(4-nitronaphthalen-1-yl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The IUPAC name of (1S,7R)-4-(4-nitronaphthalen-1-yl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (CID 90917666) is (1S,7R)-4-(4-nitronaphthalen-1-yl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.
What is the SMILES notation for (1S,7R)-4-(4-nitronaphthalen-1-yl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The canonical SMILES for (1S,7R)-4-(4-nitronaphthalen-1-yl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is CC(C)=C1[C@H]2CC[C@@H]1c1c2c(O)n(-c2ccc([N+](=O)[O-])c3ccccc23)c1O.
What is the InChIKey of (1S,7R)-4-(4-nitronaphthalen-1-yl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The InChIKey is CIIKMSHFJLSGIK-GASCZTMLSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-11(2)18-14-7-8-15(18)20-19(14)21(25)23(22(20)26)16-9-10-17(24(27)28)13-6-4-3-5-12(13)16/h3-6,9-10,14-15,25-26H,7-8H2,1-2H3/t14-,15+.
What are the key properties of (1S,7R)-4-(4-nitronaphthalen-1-yl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
(1S,7R)-4-(4-nitronaphthalen-1-yl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol has a molecular weight of 376.41 g/mol, XLogP of 5.26, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-4-(4-nitronaphthalen-1-yl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is sourced from PubChem (CID 90917666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).