3-[2-[(2S,6R)-4-[3-(dimethylamino)benzoyl]-17-methoxy-7-oxo-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-12-yl]-2-oxoethyl]imidazolidine-2,4-dione

C31H38N6O7 — CID 155914788

About 3-[2-[(2S,6R)-4-[3-(dimethylamino)benzoyl]-17-methoxy-7-oxo-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-12-yl]-2-oxoethyl]imidazolidine-2,4-dione

3-[2-[(2S,6R)-4-[3-(dimethylamino)benzoyl]-17-methoxy-7-oxo-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-12-yl]-2-oxoethyl]imidazolidine-2,4-dione (PubChem CID 155914788) has the molecular formula C31H38N6O7 and a molecular weight of 606.68 g/mol. Its IUPAC name is 3-[2-[(2S,6R)-4-[3-(dimethylamino)benzoyl]-17-methoxy-7-oxo-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-12-yl]-2-oxoethyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-[(2S,6R)-4-[3-(dimethylamino)benzoyl]-17-methoxy-7-oxo-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-12-yl]-2-oxoethyl]imidazolidine-2,4-dione
• PubChem CID: 155914788
• Molecular Formula: C31H38N6O7
• Molecular Weight: 606.68 g/mol
• Exact Mass: 606.28
• IUPAC Name: 3-[2-[(2S,6R)-4-[3-(dimethylamino)benzoyl]-17-methoxy-7-oxo-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-12-yl]-2-oxoethyl]imidazolidine-2,4-dione
• SMILES: COc1ccc2cc1OCCN(C(=O)CN1C(=O)CNC1=O)CCCNC(=O)[C@H]1CN(C(=O)c3cccc(N(C)C)c3)C[C@H]21
• InChI: InChI=1S/C31H38N6O7/c1-34(2)22-7-4-6-21(14-22)30(41)36-17-23-20-8-9-25(43-3)26(15-20)44-13-12-35(11-5-10-32-29(40)24(23)18-36)28(39)19-37-27(38)16-33-31(37)42/h4,6-9,14-15,23-24H,5,10-13,16-19H2,1-3H3,(H,32,40)(H,33,42)/t23-,24+/m1/s1
• InChIKey: GEXXBXKXAKASHG-RPWUZVMVSA-N
• XLogP: 0.90
• TPSA: 140.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.68
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S,6R)-4-[3-(dimethylamino)benzoyl]-17-methoxy-7-oxo-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-12-yl]-2-oxoethyl]imidazolidine-2,4-dione?

The IUPAC name of 3-[2-[(2S,6R)-4-[3-(dimethylamino)benzoyl]-17-methoxy-7-oxo-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-12-yl]-2-oxoethyl]imidazolidine-2,4-dione (CID 155914788) is 3-[2-[(2S,6R)-4-[3-(dimethylamino)benzoyl]-17-methoxy-7-oxo-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-12-yl]-2-oxoethyl]imidazolidine-2,4-dione.

What is the SMILES notation for 3-[2-[(2S,6R)-4-[3-(dimethylamino)benzoyl]-17-methoxy-7-oxo-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-12-yl]-2-oxoethyl]imidazolidine-2,4-dione?

The canonical SMILES for 3-[2-[(2S,6R)-4-[3-(dimethylamino)benzoyl]-17-methoxy-7-oxo-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-12-yl]-2-oxoethyl]imidazolidine-2,4-dione is COc1ccc2cc1OCCN(C(=O)CN1C(=O)CNC1=O)CCCNC(=O)[C@H]1CN(C(=O)c3cccc(N(C)C)c3)C[C@H]21.

What is the InChIKey of 3-[2-[(2S,6R)-4-[3-(dimethylamino)benzoyl]-17-methoxy-7-oxo-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-12-yl]-2-oxoethyl]imidazolidine-2,4-dione?

The InChIKey is GEXXBXKXAKASHG-RPWUZVMVSA-N. The full InChI is InChI=1S/C31H38N6O7/c1-34(2)22-7-4-6-21(14-22)30(41)36-17-23-20-8-9-25(43-3)26(15-20)44-13-12-35(11-5-10-32-29(40)24(23)18-36)28(39)19-37-27(38)16-33-31(37)42/h4,6-9,14-15,23-24H,5,10-13,16-19H2,1-3H3,(H,32,40)(H,33,42)/t23-,24+/m1/s1.

What are the key properties of 3-[2-[(2S,6R)-4-[3-(dimethylamino)benzoyl]-17-methoxy-7-oxo-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-12-yl]-2-oxoethyl]imidazolidine-2,4-dione?

3-[2-[(2S,6R)-4-[3-(dimethylamino)benzoyl]-17-methoxy-7-oxo-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-12-yl]-2-oxoethyl]imidazolidine-2,4-dione has a molecular weight of 606.68 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2S,6R)-4-[3-(dimethylamino)benzoyl]-17-methoxy-7-oxo-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-12-yl]-2-oxoethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 155914788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).