3-(1,3-benzodioxol-5-yl)-1-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methylurea

C31H35N3O6 — CID 56835459

IUPAC3-(1,3-benzodioxol-5-yl)-1-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methylurea
SMILESC[C@@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C31H35N3O6/c1-20-15-34(21(2)17-35)30(36)26-11-7-6-10-25(26)24-9-5-4-8-22(24)18-38-29(20)16-33(3)31(37)32-23-12-13-27-28(14-23)40-19-39-27/h4-14,20-21,29,35H,15-19H2,1-3H3,(H,32,37)/t20-,21-,29+/m1/s1
InChIKeyAPWUXYFXBMGRIO-RLCGNTSFSA-N
MW545.64 g/mol
LogP4.60
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-1-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methylurea

3-(1,3-benzodioxol-5-yl)-1-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methylurea (PubChem CID 56835459) has the molecular formula C31H35N3O6 and a molecular weight of 545.64 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methylurea
PubChem CID56835459
Molecular FormulaC31H35N3O6
Molecular Weight545.64 g/mol
Exact Mass545.25
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methylurea
SMILESC[C@@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C31H35N3O6/c1-20-15-34(21(2)17-35)30(36)26-11-7-6-10-25(26)24-9-5-4-8-22(24)18-38-29(20)16-33(3)31(37)32-23-12-13-27-28(14-23)40-19-39-27/h4-14,20-21,29,35H,15-19H2,1-3H3,(H,32,37)/t20-,21-,29+/m1/s1
InChIKeyAPWUXYFXBMGRIO-RLCGNTSFSA-N
XLogP4.60
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.64
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(1,3-benzodioxol-5-yl)-1-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methylurea with MolForge

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Related Compounds

1-[[(10S,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methyl-3-phenylurea
CID 54638204
1-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea
CID 56835227
1-[[(10R,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methyl-3-[(2R)-3-methylbutan-2-yl]urea
CID 56835275
1-[[(10S,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methyl-3-(2-morpholin-4-yl-4-pyridinyl)urea
CID 54637743
methyl N-[[(10S,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methylcarbamate
CID 54638094
1-[[(3R,9S,10R)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2S)-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-methyl-3-phenylurea
CID 54618050
3-(1,3-benzodioxol-5-yl)-1-[[(3R,9S,10S)-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 44504296
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
N-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methylcyclopropanecarboxamide
CID 56835287
3-(1,3-benzodioxol-5-yl)-1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea
CID 44500065
N-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methylpyridine-4-carboxamide
CID 56835559
3-(1,3-benzodioxol-5-yl)-1-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-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 54614866

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methylurea?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methylurea (CID 56835459) is 3-(1,3-benzodioxol-5-yl)-1-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methylurea.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methylurea?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methylurea is C[C@@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methylurea?
The InChIKey is APWUXYFXBMGRIO-RLCGNTSFSA-N. The full InChI is InChI=1S/C31H35N3O6/c1-20-15-34(21(2)17-35)30(36)26-11-7-6-10-25(26)24-9-5-4-8-22(24)18-38-29(20)16-33(3)31(37)32-23-12-13-27-28(14-23)40-19-39-27/h4-14,20-21,29,35H,15-19H2,1-3H3,(H,32,37)/t20-,21-,29+/m1/s1.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methylurea?
3-(1,3-benzodioxol-5-yl)-1-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methylurea has a molecular weight of 545.64 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methylurea is sourced from PubChem (CID 56835459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).