6-[3-[(1S,9R)-5-[hydroxy(oxido)amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-oxopropyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione

C29H26N5O6- — CID 163126174

About 6-[3-[(1S,9R)-5-[hydroxy(oxido)amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-oxopropyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione

6-[3-[(1S,9R)-5-[hydroxy(oxido)amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-oxopropyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione (PubChem CID 163126174) has the molecular formula C29H26N5O6- and a molecular weight of 540.56 g/mol. Its IUPAC name is 6-[3-[(1S,9R)-5-[hydroxy(oxido)amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-oxopropyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione.

Molecular Properties

• Compound Name: 6-[3-[(1S,9R)-5-[hydroxy(oxido)amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-oxopropyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
• PubChem CID: 163126174
• Molecular Formula: C29H26N5O6-
• Molecular Weight: 540.56 g/mol
• Exact Mass: 540.19
• IUPAC Name: 6-[3-[(1S,9R)-5-[hydroxy(oxido)amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-oxopropyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
• SMILES: O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3C12)N1C[C@H]2C[C@@H](C1)c1ccc(N([O-])O)c(=O)n1C2
• InChI: InChI=1S/C29H26N5O6/c35-25(30-14-17-13-18(16-30)22-9-10-24(34(39)40)29(38)32(22)15-17)11-12-31-26-19-5-1-2-6-20(19)28(37)33(26)23-8-4-3-7-21(23)27(31)36/h1-10,17-18,26,39H,11-16H2/q-1/t17-,18+,26?/m1/s1
• InChIKey: SLBXWWCDBWLCQO-JPDPOCBJSA-N
• XLogP: 2.69
• TPSA: 129.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.56
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(1S,9R)-5-[hydroxy(oxido)amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-oxopropyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione?

The IUPAC name of 6-[3-[(1S,9R)-5-[hydroxy(oxido)amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-oxopropyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione (CID 163126174) is 6-[3-[(1S,9R)-5-[hydroxy(oxido)amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-oxopropyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione.

What is the SMILES notation for 6-[3-[(1S,9R)-5-[hydroxy(oxido)amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-oxopropyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione?

The canonical SMILES for 6-[3-[(1S,9R)-5-[hydroxy(oxido)amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-oxopropyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione is O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3C12)N1C[C@H]2C[C@@H](C1)c1ccc(N([O-])O)c(=O)n1C2.

What is the InChIKey of 6-[3-[(1S,9R)-5-[hydroxy(oxido)amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-oxopropyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione?

The InChIKey is SLBXWWCDBWLCQO-JPDPOCBJSA-N. The full InChI is InChI=1S/C29H26N5O6/c35-25(30-14-17-13-18(16-30)22-9-10-24(34(39)40)29(38)32(22)15-17)11-12-31-26-19-5-1-2-6-20(19)28(37)33(26)23-8-4-3-7-21(23)27(31)36/h1-10,17-18,26,39H,11-16H2/q-1/t17-,18+,26?/m1/s1.

What are the key properties of 6-[3-[(1S,9R)-5-[hydroxy(oxido)amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-oxopropyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione?

6-[3-[(1S,9R)-5-[hydroxy(oxido)amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-oxopropyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione has a molecular weight of 540.56 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[(1S,9R)-5-[hydroxy(oxido)amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-oxopropyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione is sourced from PubChem (CID 163126174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).