5-[hydroxy(oxido)amino]-11-(4-methylsulfanyl-2-pyrrol-1-ylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

About 5-[hydroxy(oxido)amino]-11-(4-methylsulfanyl-2-pyrrol-1-ylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

5-[hydroxy(oxido)amino]-11-(4-methylsulfanyl-2-pyrrol-1-ylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 163127729) has the molecular formula C20H25N4O4S- and a molecular weight of 417.51 g/mol. Its IUPAC name is 5-[hydroxy(oxido)amino]-11-(4-methylsulfanyl-2-pyrrol-1-ylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name	5-[hydroxy(oxido)amino]-11-(4-methylsulfanyl-2-pyrrol-1-ylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID	163127729
Molecular Formula	C20H25N4O4S-
Molecular Weight	417.51 g/mol
Exact Mass	417.16
IUPAC Name	5-[hydroxy(oxido)amino]-11-(4-methylsulfanyl-2-pyrrol-1-ylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILES	CSCCC(C(=O)N1CC2CC(C1)c1ccc(N([O-])O)c(=O)n1C2)n1cccc1
InChI	InChI=1S/C20H25N4O4S/c1-29-9-6-17(21-7-2-3-8-21)19(25)22-11-14-10-15(13-22)16-4-5-18(24(27)28)20(26)23(16)12-14/h2-5,7-8,14-15,17,27H,6,9-13H2,1H3/q-1
InChIKey	OPHPMQDVSGGFAY-UHFFFAOYSA-N
XLogP	2.28
TPSA	93.77 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.51
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[hydroxy(oxido)amino]-11-(4-methylsulfanyl-2-pyrrol-1-ylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of 5-[hydroxy(oxido)amino]-11-(4-methylsulfanyl-2-pyrrol-1-ylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 163127729) is 5-[hydroxy(oxido)amino]-11-(4-methylsulfanyl-2-pyrrol-1-ylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for 5-[hydroxy(oxido)amino]-11-(4-methylsulfanyl-2-pyrrol-1-ylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for 5-[hydroxy(oxido)amino]-11-(4-methylsulfanyl-2-pyrrol-1-ylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CSCCC(C(=O)N1CC2CC(C1)c1ccc(N([O-])O)c(=O)n1C2)n1cccc1.

What is the InChIKey of 5-[hydroxy(oxido)amino]-11-(4-methylsulfanyl-2-pyrrol-1-ylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is OPHPMQDVSGGFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N4O4S/c1-29-9-6-17(21-7-2-3-8-21)19(25)22-11-14-10-15(13-22)16-4-5-18(24(27)28)20(26)23(16)12-14/h2-5,7-8,14-15,17,27H,6,9-13H2,1H3/q-1.

What are the key properties of 5-[hydroxy(oxido)amino]-11-(4-methylsulfanyl-2-pyrrol-1-ylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

5-[hydroxy(oxido)amino]-11-(4-methylsulfanyl-2-pyrrol-1-ylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 417.51 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[hydroxy(oxido)amino]-11-(4-methylsulfanyl-2-pyrrol-1-ylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 163127729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).