3-(2,4-dimethoxyphenyl)-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

C25H38N6O6 — CID 44505821

IUPAC3-(2,4-dimethoxyphenyl)-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
SMILESCOc1ccc(NC(=O)N(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@@H](C)CO)C[C@H]2C)c(OC)c1
InChIInChI=1S/C25H38N6O6/c1-17-13-30(18(2)15-32)24(33)7-6-10-31-19(12-26-28-31)16-37-23(17)14-29(3)25(34)27-21-9-8-20(35-4)11-22(21)36-5/h8-9,11-12,17-18,23,32H,6-7,10,13-16H2,1-5H3,(H,27,34)/t17-,18+,23-/m1/s1
InChIKeyBYLZCNPQXPGOCE-IEGUWTFLSA-N
MW518.62 g/mol
LogP1.98
Rot. Bonds7

About 3-(2,4-dimethoxyphenyl)-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

3-(2,4-dimethoxyphenyl)-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 (PubChem CID 44505821) has the molecular formula C25H38N6O6 and a molecular weight of 518.62 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-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.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-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
PubChem CID44505821
Molecular FormulaC25H38N6O6
Molecular Weight518.62 g/mol
Exact Mass518.29
IUPAC Name3-(2,4-dimethoxyphenyl)-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
SMILESCOc1ccc(NC(=O)N(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@@H](C)CO)C[C@H]2C)c(OC)c1
InChIInChI=1S/C25H38N6O6/c1-17-13-30(18(2)15-32)24(33)7-6-10-31-19(12-26-28-31)16-37-23(17)14-29(3)25(34)27-21-9-8-20(35-4)11-22(21)36-5/h8-9,11-12,17-18,23,32H,6-7,10,13-16H2,1-5H3,(H,27,34)/t17-,18+,23-/m1/s1
InChIKeyBYLZCNPQXPGOCE-IEGUWTFLSA-N
XLogP1.98
TPSA131.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-(2,4-dimethoxyphenyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-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?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-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 44505821) is 3-(2,4-dimethoxyphenyl)-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.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-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?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-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 is COc1ccc(NC(=O)N(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@@H](C)CO)C[C@H]2C)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-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?
The InChIKey is BYLZCNPQXPGOCE-IEGUWTFLSA-N. The full InChI is InChI=1S/C25H38N6O6/c1-17-13-30(18(2)15-32)24(33)7-6-10-31-19(12-26-28-31)16-37-23(17)14-29(3)25(34)27-21-9-8-20(35-4)11-22(21)36-5/h8-9,11-12,17-18,23,32H,6-7,10,13-16H2,1-5H3,(H,27,34)/t17-,18+,23-/m1/s1.
What are the key properties of 3-(2,4-dimethoxyphenyl)-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?
3-(2,4-dimethoxyphenyl)-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 has a molecular weight of 518.62 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-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 is sourced from PubChem (CID 44505821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).