2,3-dihydro-1H-inden-2-yl-[5-oxo-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamic acid

C26H28N2O4 — CID 69220489

IUPAC2,3-dihydro-1H-inden-2-yl-[5-oxo-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamic acid
SMILESO=C(CCCCN(C(=O)O)C1Cc2ccccc2C1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIInChI=1S/C26H28N2O4/c29-23(21-13-19-8-9-24(30)28-12-10-20(14-21)25(19)28)7-3-4-11-27(26(31)32)22-15-17-5-1-2-6-18(17)16-22/h1-2,5-6,13-14,22H,3-4,7-12,15-16H2,(H,31,32)
InChIKeyMJEGFJFJICLTAN-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.02
Rot. Bonds7

About 2,3-dihydro-1H-inden-2-yl-[5-oxo-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamic acid

2,3-dihydro-1H-inden-2-yl-[5-oxo-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamic acid (PubChem CID 69220489) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 2,3-dihydro-1H-inden-2-yl-[5-oxo-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamic acid.

Molecular Properties

Compound Name2,3-dihydro-1H-inden-2-yl-[5-oxo-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamic acid
PubChem CID69220489
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name2,3-dihydro-1H-inden-2-yl-[5-oxo-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamic acid
SMILESO=C(CCCCN(C(=O)O)C1Cc2ccccc2C1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIInChI=1S/C26H28N2O4/c29-23(21-13-19-8-9-24(30)28-12-10-20(14-21)25(19)28)7-3-4-11-27(26(31)32)22-15-17-5-1-2-6-18(17)16-22/h1-2,5-6,13-14,22H,3-4,7-12,15-16H2,(H,31,32)
InChIKeyMJEGFJFJICLTAN-UHFFFAOYSA-N
XLogP4.02
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-inden-2-yl-[5-oxo-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamic acid?
The IUPAC name of 2,3-dihydro-1H-inden-2-yl-[5-oxo-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamic acid (CID 69220489) is 2,3-dihydro-1H-inden-2-yl-[5-oxo-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamic acid.
What is the SMILES notation for 2,3-dihydro-1H-inden-2-yl-[5-oxo-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamic acid?
The canonical SMILES for 2,3-dihydro-1H-inden-2-yl-[5-oxo-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamic acid is O=C(CCCCN(C(=O)O)C1Cc2ccccc2C1)c1cc2c3c(c1)CCN3C(=O)CC2.
What is the InChIKey of 2,3-dihydro-1H-inden-2-yl-[5-oxo-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamic acid?
The InChIKey is MJEGFJFJICLTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c29-23(21-13-19-8-9-24(30)28-12-10-20(14-21)25(19)28)7-3-4-11-27(26(31)32)22-15-17-5-1-2-6-18(17)16-22/h1-2,5-6,13-14,22H,3-4,7-12,15-16H2,(H,31,32).
What are the key properties of 2,3-dihydro-1H-inden-2-yl-[5-oxo-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamic acid?
2,3-dihydro-1H-inden-2-yl-[5-oxo-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamic acid has a molecular weight of 432.52 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-inden-2-yl-[5-oxo-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamic acid is sourced from PubChem (CID 69220489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).