1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea

C30H42N4O7 — CID 44503710

About 1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea

1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea (PubChem CID 44503710) has the molecular formula C30H42N4O7 and a molecular weight of 570.69 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea
• PubChem CID: 44503710
• Molecular Formula: C30H42N4O7
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.31
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea
• SMILES: CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2C(=O)N([C@H](C)CO)C[C@@H]1C
• InChI: InChI=1S/C30H42N4O7/c1-19-16-34(20(2)17-35)29(36)24-13-22(32-30(37)33-23-9-11-26-27(14-23)40-18-39-26)8-10-25(24)41-21(3)7-5-6-12-38-28(19)15-31-4/h8-11,13-14,19-21,28,31,35H,5-7,12,15-18H2,1-4H3,(H2,32,33,37)/t19-,20+,21+,28+/m0/s1
• InChIKey: DZFCVSNNMFSZPA-FDHRJDEYSA-N
• XLogP: 4.07
• TPSA: 130.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea (CID 44503710) is 1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea is CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2C(=O)N([C@H](C)CO)C[C@@H]1C.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea?

The InChIKey is DZFCVSNNMFSZPA-FDHRJDEYSA-N. The full InChI is InChI=1S/C30H42N4O7/c1-19-16-34(20(2)17-35)29(36)24-13-22(32-30(37)33-23-9-11-26-27(14-23)40-18-39-26)8-10-25(24)41-21(3)7-5-6-12-38-28(19)15-31-4/h8-11,13-14,19-21,28,31,35H,5-7,12,15-18H2,1-4H3,(H2,32,33,37)/t19-,20+,21+,28+/m0/s1.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea?

1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea has a molecular weight of 570.69 g/mol, XLogP of 4.07, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea is sourced from PubChem (CID 44503710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).