(4S)-5-[2-[3-(dimethylamino)phenoxy]acetyl]-12-ethyl-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one

C31H45N3O4 — CID 133077989

About (4S)-5-[2-[3-(dimethylamino)phenoxy]acetyl]-12-ethyl-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one

(4S)-5-[2-[3-(dimethylamino)phenoxy]acetyl]-12-ethyl-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one (PubChem CID 133077989) has the molecular formula C31H45N3O4 and a molecular weight of 523.72 g/mol. Its IUPAC name is (4S)-5-[2-[3-(dimethylamino)phenoxy]acetyl]-12-ethyl-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one.

Molecular Properties

• Compound Name: (4S)-5-[2-[3-(dimethylamino)phenoxy]acetyl]-12-ethyl-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
• PubChem CID: 133077989
• Molecular Formula: C31H45N3O4
• Molecular Weight: 523.72 g/mol
• Exact Mass: 523.34
• IUPAC Name: (4S)-5-[2-[3-(dimethylamino)phenoxy]acetyl]-12-ethyl-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
• SMILES: CCN1CCCCCCN(C(=O)COc2cccc(N(C)C)c2)[C@@H](CC(C)C)COc2ccccc2C1=O
• InChI: InChI=1S/C31H45N3O4/c1-6-33-18-11-7-8-12-19-34(30(35)23-37-27-15-13-14-25(21-27)32(4)5)26(20-24(2)3)22-38-29-17-10-9-16-28(29)31(33)36/h9-10,13-17,21,24,26H,6-8,11-12,18-20,22-23H2,1-5H3/t26-/m0/s1
• InChIKey: NUDCDODTVXMJKQ-SANMLTNESA-N
• XLogP: 5.49
• TPSA: 62.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.72
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[2-[3-(dimethylamino)phenoxy]acetyl]-12-ethyl-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?

The IUPAC name of (4S)-5-[2-[3-(dimethylamino)phenoxy]acetyl]-12-ethyl-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one (CID 133077989) is (4S)-5-[2-[3-(dimethylamino)phenoxy]acetyl]-12-ethyl-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one.

What is the SMILES notation for (4S)-5-[2-[3-(dimethylamino)phenoxy]acetyl]-12-ethyl-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?

The canonical SMILES for (4S)-5-[2-[3-(dimethylamino)phenoxy]acetyl]-12-ethyl-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one is CCN1CCCCCCN(C(=O)COc2cccc(N(C)C)c2)[C@@H](CC(C)C)COc2ccccc2C1=O.

What is the InChIKey of (4S)-5-[2-[3-(dimethylamino)phenoxy]acetyl]-12-ethyl-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?

The InChIKey is NUDCDODTVXMJKQ-SANMLTNESA-N. The full InChI is InChI=1S/C31H45N3O4/c1-6-33-18-11-7-8-12-19-34(30(35)23-37-27-15-13-14-25(21-27)32(4)5)26(20-24(2)3)22-38-29-17-10-9-16-28(29)31(33)36/h9-10,13-17,21,24,26H,6-8,11-12,18-20,22-23H2,1-5H3/t26-/m0/s1.

What are the key properties of (4S)-5-[2-[3-(dimethylamino)phenoxy]acetyl]-12-ethyl-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?

(4S)-5-[2-[3-(dimethylamino)phenoxy]acetyl]-12-ethyl-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one has a molecular weight of 523.72 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[2-[3-(dimethylamino)phenoxy]acetyl]-12-ethyl-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one is sourced from PubChem (CID 133077989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).