1-(1,3-benzodioxol-5-yl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]urea

C25H32N4O6 — CID 54632500

About 1-(1,3-benzodioxol-5-yl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]urea

1-(1,3-benzodioxol-5-yl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]urea (PubChem CID 54632500) has the molecular formula C25H32N4O6 and a molecular weight of 484.55 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]urea.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]urea
• PubChem CID: 54632500
• Molecular Formula: C25H32N4O6
• Molecular Weight: 484.55 g/mol
• Exact Mass: 484.23
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]urea
• SMILES: CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2OC[C@H](C)NC[C@@H]1C
• InChI: InChI=1S/C25H32N4O6/c1-15-11-26-16(2)13-33-21-9-17(5-7-19(21)24(30)29(3)12-23(15)32-4)27-25(31)28-18-6-8-20-22(10-18)35-14-34-20/h5-10,15-16,23,26H,11-14H2,1-4H3,(H2,27,28,31)/t15-,16-,23+/m0/s1
• InChIKey: SLXXNDOTBOUXJA-PBPSECFOSA-N
• XLogP: 3.15
• TPSA: 110.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.55
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]urea?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]urea (CID 54632500) is 1-(1,3-benzodioxol-5-yl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]urea.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]urea?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]urea is CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2OC[C@H](C)NC[C@@H]1C.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]urea?

The InChIKey is SLXXNDOTBOUXJA-PBPSECFOSA-N. The full InChI is InChI=1S/C25H32N4O6/c1-15-11-26-16(2)13-33-21-9-17(5-7-19(21)24(30)29(3)12-23(15)32-4)27-25(31)28-18-6-8-20-22(10-18)35-14-34-20/h5-10,15-16,23,26H,11-14H2,1-4H3,(H2,27,28,31)/t15-,16-,23+/m0/s1.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]urea?

1-(1,3-benzodioxol-5-yl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]urea has a molecular weight of 484.55 g/mol, XLogP of 3.15, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]urea is sourced from PubChem (CID 54632500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).