3-(1,3-benzodioxol-5-yl)-1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea

C24H34N6O6 — CID 44505830

IUPAC3-(1,3-benzodioxol-5-yl)-1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea
SMILESC[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C24H34N6O6/c1-16-11-29(17(2)13-31)23(32)5-4-8-30-19(10-25-27-30)14-34-22(16)12-28(3)24(33)26-18-6-7-20-21(9-18)36-15-35-20/h6-7,9-10,16-17,22,31H,4-5,8,11-15H2,1-3H3,(H,26,33)/t16-,17-,22+/m1/s1
InChIKeyPARFVHOUOBIHJG-YVHKJVDXSA-N
MW502.57 g/mol
LogP1.70
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea

3-(1,3-benzodioxol-5-yl)-1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea (PubChem CID 44505830) has the molecular formula C24H34N6O6 and a molecular weight of 502.57 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea
PubChem CID44505830
Molecular FormulaC24H34N6O6
Molecular Weight502.57 g/mol
Exact Mass502.25
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea
SMILESC[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C24H34N6O6/c1-16-11-29(17(2)13-31)23(32)5-4-8-30-19(10-25-27-30)14-34-22(16)12-28(3)24(33)26-18-6-7-20-21(9-18)36-15-35-20/h6-7,9-10,16-17,22,31H,4-5,8,11-15H2,1-3H3,(H,26,33)/t16-,17-,22+/m1/s1
InChIKeyPARFVHOUOBIHJG-YVHKJVDXSA-N
XLogP1.70
TPSA131.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-(1,3-benzodioxol-5-yl)-1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea with MolForge

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Related Compounds

3-(4-fluorophenyl)-1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea
CID 44505426
1-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
CID 44505443
1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-(4-piperidin-1-ylphenyl)urea
CID 44505202
1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-(4-piperidin-1-ylphenyl)urea
CID 44505421
(8R,9S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one
CID 44505638
1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-(2-morpholin-4-yl-4-pyridinyl)urea
CID 44505415
3-cyclopentyl-1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea
CID 44505423
3-cyclohexyl-1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea
CID 44506014
(8S,9R)-9-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one
CID 44505043
1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
CID 44505003
phenyl N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamate
CID 44505195
N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 44505329

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea (CID 44505830) is 3-(1,3-benzodioxol-5-yl)-1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea is C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea?
The InChIKey is PARFVHOUOBIHJG-YVHKJVDXSA-N. The full InChI is InChI=1S/C24H34N6O6/c1-16-11-29(17(2)13-31)23(32)5-4-8-30-19(10-25-27-30)14-34-22(16)12-28(3)24(33)26-18-6-7-20-21(9-18)36-15-35-20/h6-7,9-10,16-17,22,31H,4-5,8,11-15H2,1-3H3,(H,26,33)/t16-,17-,22+/m1/s1.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea?
3-(1,3-benzodioxol-5-yl)-1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea has a molecular weight of 502.57 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea is sourced from PubChem (CID 44505830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).