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

C38H47N5O10 — CID 44618839

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

3-(1,3-benzodioxol-5-yl)-1-[[(3R,9R,10R)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea (PubChem CID 44618839) has the molecular formula C38H47N5O10 and a molecular weight of 733.82 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[[(3R,9R,10R)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-1-[[(3R,9R,10R)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea
• PubChem CID: 44618839
• Molecular Formula: C38H47N5O10
• Molecular Weight: 733.82 g/mol
• Exact Mass: 733.33
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-1-[[(3R,9R,10R)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea
• SMILES: C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O1
• InChI: InChI=1S/C38H47N5O10/c1-23-18-43(24(2)20-44)36(45)29-15-26(39-37(46)40-27-9-12-31-33(16-27)51-21-49-31)8-11-30(29)53-25(3)7-5-6-14-48-35(23)19-42(4)38(47)41-28-10-13-32-34(17-28)52-22-50-32/h8-13,15-17,23-25,35,44H,5-7,14,18-22H2,1-4H3,(H,41,47)(H2,39,40,46)/t23-,24-,25-,35+/m1/s1
• InChIKey: YCCVIZGAYTYUHW-HNTQHEOWSA-N
• XLogP: 5.75
• TPSA: 169.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.82
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[[(3R,9R,10R)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea (CID 44618839) is 3-(1,3-benzodioxol-5-yl)-1-[[(3R,9R,10R)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea.

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

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[[(3R,9R,10R)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea is C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O1.

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

The InChIKey is YCCVIZGAYTYUHW-HNTQHEOWSA-N. The full InChI is InChI=1S/C38H47N5O10/c1-23-18-43(24(2)20-44)36(45)29-15-26(39-37(46)40-27-9-12-31-33(16-27)51-21-49-31)8-11-30(29)53-25(3)7-5-6-14-48-35(23)19-42(4)38(47)41-28-10-13-32-34(17-28)52-22-50-32/h8-13,15-17,23-25,35,44H,5-7,14,18-22H2,1-4H3,(H,41,47)(H2,39,40,46)/t23-,24-,25-,35+/m1/s1.

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

3-(1,3-benzodioxol-5-yl)-1-[[(3R,9R,10R)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea has a molecular weight of 733.82 g/mol, XLogP of 5.75, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-1-[[(3R,9R,10R)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea is sourced from PubChem (CID 44618839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).