(1S,9R)-5-[hydroxy(oxido)amino]-11-[2-(4-pyrrol-1-yloxan-4-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

About (1S,9R)-5-[hydroxy(oxido)amino]-11-[2-(4-pyrrol-1-yloxan-4-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9R)-5-[hydroxy(oxido)amino]-11-[2-(4-pyrrol-1-yloxan-4-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 163135331) has the molecular formula C22H27N4O5- and a molecular weight of 427.48 g/mol. Its IUPAC name is (1S,9R)-5-[hydroxy(oxido)amino]-11-[2-(4-pyrrol-1-yloxan-4-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name	(1S,9R)-5-[hydroxy(oxido)amino]-11-[2-(4-pyrrol-1-yloxan-4-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID	163135331
Molecular Formula	C22H27N4O5-
Molecular Weight	427.48 g/mol
Exact Mass	427.20
IUPAC Name	(1S,9R)-5-[hydroxy(oxido)amino]-11-[2-(4-pyrrol-1-yloxan-4-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILES	O=C(CC1(n2cccc2)CCOCC1)N1C[C@H]2C[C@@H](C1)c1ccc(N([O-])O)c(=O)n1C2
InChI	InChI=1S/C22H27N4O5/c27-20(12-22(5-9-31-10-6-22)24-7-1-2-8-24)23-13-16-11-17(15-23)18-3-4-19(26(29)30)21(28)25(18)14-16/h1-4,7-8,16-17,29H,5-6,9-15H2/q-1/t16-,17+/m1/s1
InChIKey	UTUIUCKNPAJQDW-SJORKVTESA-N
XLogP	1.88
TPSA	103.00 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	4
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.48
LogP ≤ 5	1.88
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 (1S,9R)-5-[hydroxy(oxido)amino]-11-[2-(4-pyrrol-1-yloxan-4-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1S,9R)-5-[hydroxy(oxido)amino]-11-[2-(4-pyrrol-1-yloxan-4-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 163135331) is (1S,9R)-5-[hydroxy(oxido)amino]-11-[2-(4-pyrrol-1-yloxan-4-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1S,9R)-5-[hydroxy(oxido)amino]-11-[2-(4-pyrrol-1-yloxan-4-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1S,9R)-5-[hydroxy(oxido)amino]-11-[2-(4-pyrrol-1-yloxan-4-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(CC1(n2cccc2)CCOCC1)N1C[C@H]2C[C@@H](C1)c1ccc(N([O-])O)c(=O)n1C2.

What is the InChIKey of (1S,9R)-5-[hydroxy(oxido)amino]-11-[2-(4-pyrrol-1-yloxan-4-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is UTUIUCKNPAJQDW-SJORKVTESA-N. The full InChI is InChI=1S/C22H27N4O5/c27-20(12-22(5-9-31-10-6-22)24-7-1-2-8-24)23-13-16-11-17(15-23)18-3-4-19(26(29)30)21(28)25(18)14-16/h1-4,7-8,16-17,29H,5-6,9-15H2/q-1/t16-,17+/m1/s1.

What are the key properties of (1S,9R)-5-[hydroxy(oxido)amino]-11-[2-(4-pyrrol-1-yloxan-4-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1S,9R)-5-[hydroxy(oxido)amino]-11-[2-(4-pyrrol-1-yloxan-4-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 427.48 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9R)-5-[hydroxy(oxido)amino]-11-[2-(4-pyrrol-1-yloxan-4-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 163135331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).