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

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

(1R,9S)-11-[(2R)-2-hydroxy-3-(4-methyl-2-prop-2-enylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 6353642) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is (1R,9S)-11-[(2R)-2-hydroxy-3-(4-methyl-2-prop-2-enylphenoxy)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-(4-methyl-2-prop-2-enylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID	6353642
Molecular Formula	C24H30N2O3
Molecular Weight	394.52 g/mol
Exact Mass	394.23
IUPAC Name	(1R,9S)-11-[(2R)-2-hydroxy-3-(4-methyl-2-prop-2-enylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILES	C=CCc1cc(C)ccc1OC[C@H](O)CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChI	InChI=1S/C24H30N2O3/c1-3-5-19-10-17(2)8-9-23(19)29-16-21(27)15-25-12-18-11-20(14-25)22-6-4-7-24(28)26(22)13-18/h3-4,6-10,18,20-21,27H,1,5,11-16H2,2H3/t18-,20+,21+/m0/s1
InChIKey	NMHNTFQSXJSKNO-CEWLAPEOSA-N
XLogP	2.74
TPSA	54.70 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.52
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-[(2R)-2-hydroxy-3-(4-methyl-2-prop-2-enylphenoxy)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-(4-methyl-2-prop-2-enylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 6353642) is (1R,9S)-11-[(2R)-2-hydroxy-3-(4-methyl-2-prop-2-enylphenoxy)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-(4-methyl-2-prop-2-enylphenoxy)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-(4-methyl-2-prop-2-enylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is C=CCc1cc(C)ccc1OC[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-(4-methyl-2-prop-2-enylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is NMHNTFQSXJSKNO-CEWLAPEOSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-3-5-19-10-17(2)8-9-23(19)29-16-21(27)15-25-12-18-11-20(14-25)22-6-4-7-24(28)26(22)13-18/h3-4,6-10,18,20-21,27H,1,5,11-16H2,2H3/t18-,20+,21+/m0/s1.

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

(1R,9S)-11-[(2R)-2-hydroxy-3-(4-methyl-2-prop-2-enylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 394.52 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-11-[(2R)-2-hydroxy-3-(4-methyl-2-prop-2-enylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 6353642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).