(1R,5S,6R,7R)-3-[(2-chlorophenyl)methyl]-6-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

About (1R,5S,6R,7R)-3-[(2-chlorophenyl)methyl]-6-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

(1R,5S,6R,7R)-3-[(2-chlorophenyl)methyl]-6-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (PubChem CID 98364062) has the molecular formula C27H28ClN3O4 and a molecular weight of 493.99 g/mol. Its IUPAC name is (1R,5S,6R,7R)-3-[(2-chlorophenyl)methyl]-6-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.

Molecular Properties

Compound Name	(1R,5S,6R,7R)-3-[(2-chlorophenyl)methyl]-6-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
PubChem CID	98364062
Molecular Formula	C27H28ClN3O4
Molecular Weight	493.99 g/mol
Exact Mass	493.18
IUPAC Name	(1R,5S,6R,7R)-3-[(2-chlorophenyl)methyl]-6-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILES	COc1ccccc1N1CCN(C(=O)[C@H]2[C@H]3C=C[C@@]4(CN(Cc5ccccc5Cl)C(=O)[C@@H]24)O3)CC1
InChI	InChI=1S/C27H28ClN3O4/c1-34-21-9-5-4-8-20(21)29-12-14-30(15-13-29)25(32)23-22-10-11-27(35-22)17-31(26(33)24(23)27)16-18-6-2-3-7-19(18)28/h2-11,22-24H,12-17H2,1H3/t22-,23+,24-,27+/m1/s1
InChIKey	OGUUQDHXZFFBJJ-MZLPPYGWSA-N
XLogP	2.98
TPSA	62.32 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.99
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	0
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,5S,6R,7R)-3-[(2-chlorophenyl)methyl]-6-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?

The IUPAC name of (1R,5S,6R,7R)-3-[(2-chlorophenyl)methyl]-6-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (CID 98364062) is (1R,5S,6R,7R)-3-[(2-chlorophenyl)methyl]-6-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.

What is the SMILES notation for (1R,5S,6R,7R)-3-[(2-chlorophenyl)methyl]-6-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?

The canonical SMILES for (1R,5S,6R,7R)-3-[(2-chlorophenyl)methyl]-6-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is COc1ccccc1N1CCN(C(=O)[C@H]2[C@H]3C=C[C@@]4(CN(Cc5ccccc5Cl)C(=O)[C@@H]24)O3)CC1.

What is the InChIKey of (1R,5S,6R,7R)-3-[(2-chlorophenyl)methyl]-6-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?

The InChIKey is OGUUQDHXZFFBJJ-MZLPPYGWSA-N. The full InChI is InChI=1S/C27H28ClN3O4/c1-34-21-9-5-4-8-20(21)29-12-14-30(15-13-29)25(32)23-22-10-11-27(35-22)17-31(26(33)24(23)27)16-18-6-2-3-7-19(18)28/h2-11,22-24H,12-17H2,1H3/t22-,23+,24-,27+/m1/s1.

What are the key properties of (1R,5S,6R,7R)-3-[(2-chlorophenyl)methyl]-6-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?

(1R,5S,6R,7R)-3-[(2-chlorophenyl)methyl]-6-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one has a molecular weight of 493.99 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,6R,7R)-3-[(2-chlorophenyl)methyl]-6-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is sourced from PubChem (CID 98364062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).