(1R,9S)-11-[(2R)-2-hydroxy-3-(2-methoxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

About (1R,9S)-11-[(2R)-2-hydroxy-3-(2-methoxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-[(2R)-2-hydroxy-3-(2-methoxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 6351729) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is (1R,9S)-11-[(2R)-2-hydroxy-3-(2-methoxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name	(1R,9S)-11-[(2R)-2-hydroxy-3-(2-methoxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID	6351729
Molecular Formula	C21H27N3O3
Molecular Weight	369.47 g/mol
Exact Mass	369.21
IUPAC Name	(1R,9S)-11-[(2R)-2-hydroxy-3-(2-methoxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILES	COc1ccccc1NC[C@@H](O)CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChI	InChI=1S/C21H27N3O3/c1-27-20-7-3-2-5-18(20)22-10-17(25)14-23-11-15-9-16(13-23)19-6-4-8-21(26)24(19)12-15/h2-8,15-17,22,25H,9-14H2,1H3/t15-,16+,17+/m0/s1
InChIKey	WNPDCBLIYPCVOV-GVDBMIGSSA-N
XLogP	1.75
TPSA	66.73 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.47
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_OC_alk_E(1)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-[(2R)-2-hydroxy-3-(2-methoxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9S)-11-[(2R)-2-hydroxy-3-(2-methoxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 6351729) is (1R,9S)-11-[(2R)-2-hydroxy-3-(2-methoxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9S)-11-[(2R)-2-hydroxy-3-(2-methoxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9S)-11-[(2R)-2-hydroxy-3-(2-methoxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1ccccc1NC[C@@H](O)CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2.

What is the InChIKey of (1R,9S)-11-[(2R)-2-hydroxy-3-(2-methoxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is WNPDCBLIYPCVOV-GVDBMIGSSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-27-20-7-3-2-5-18(20)22-10-17(25)14-23-11-15-9-16(13-23)19-6-4-8-21(26)24(19)12-15/h2-8,15-17,22,25H,9-14H2,1H3/t15-,16+,17+/m0/s1.

What are the key properties of (1R,9S)-11-[(2R)-2-hydroxy-3-(2-methoxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9S)-11-[(2R)-2-hydroxy-3-(2-methoxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 369.47 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-11-[(2R)-2-hydroxy-3-(2-methoxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 6351729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).