(1R,2R,9R)-11-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C24H34N4O3 — CID 110195076

About (1R,2R,9R)-11-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2R,9R)-11-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 110195076) has the molecular formula C24H34N4O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is (1R,2R,9R)-11-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

• Compound Name: (1R,2R,9R)-11-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
• PubChem CID: 110195076
• Molecular Formula: C24H34N4O3
• Molecular Weight: 426.56 g/mol
• Exact Mass: 426.26
• IUPAC Name: (1R,2R,9R)-11-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
• SMILES: COc1cccc(N2CCN(C(=O)CN3C[C@H]4C[C@H](C3)[C@H]3CCCC(=O)N3C4)CC2)c1
• InChI: InChI=1S/C24H34N4O3/c1-31-21-5-2-4-20(13-21)26-8-10-27(11-9-26)24(30)17-25-14-18-12-19(16-25)22-6-3-7-23(29)28(22)15-18/h2,4-5,13,18-19,22H,3,6-12,14-17H2,1H3/t18-,19-,22-/m1/s1
• InChIKey: FSWVYMADZRBPMJ-WOIUINJBSA-N
• XLogP: 1.68
• TPSA: 56.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.56
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,2R,9R)-11-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?

The IUPAC name of (1R,2R,9R)-11-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 110195076) is (1R,2R,9R)-11-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

What is the SMILES notation for (1R,2R,9R)-11-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?

The canonical SMILES for (1R,2R,9R)-11-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is COc1cccc(N2CCN(C(=O)CN3C[C@H]4C[C@H](C3)[C@H]3CCCC(=O)N3C4)CC2)c1.

What is the InChIKey of (1R,2R,9R)-11-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?

The InChIKey is FSWVYMADZRBPMJ-WOIUINJBSA-N. The full InChI is InChI=1S/C24H34N4O3/c1-31-21-5-2-4-20(13-21)26-8-10-27(11-9-26)24(30)17-25-14-18-12-19(16-25)22-6-3-7-23(29)28(22)15-18/h2,4-5,13,18-19,22H,3,6-12,14-17H2,1H3/t18-,19-,22-/m1/s1.

What are the key properties of (1R,2R,9R)-11-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?

(1R,2R,9R)-11-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 426.56 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,9R)-11-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 110195076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).