1-[[(8R,11R,12S)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea

C24H36N6O5 — CID 134828988

IUPAC1-[[(8R,11R,12S)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
SMILESCOc1ccc(NC(=O)N(C)C[C@H]2OCc3cn(nn3)CCCC(=O)OC[C@@H](C)NC[C@H]2C)cc1
InChIInChI=1S/C24H36N6O5/c1-17-12-25-18(2)15-35-23(31)6-5-11-30-13-20(27-28-30)16-34-22(17)14-29(3)24(32)26-19-7-9-21(33-4)10-8-19/h7-10,13,17-18,22,25H,5-6,11-12,14-16H2,1-4H3,(H,26,32)/t17-,18-,22-/m1/s1
InChIKeyXXQAKNBBVIYKSL-JBYIUTFZSA-N
MW488.59 g/mol
LogP2.29
Rot. Bonds4

About 1-[[(8R,11R,12S)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea

1-[[(8R,11R,12S)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea (PubChem CID 134828988) has the molecular formula C24H36N6O5 and a molecular weight of 488.59 g/mol. Its IUPAC name is 1-[[(8R,11R,12S)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea.

Molecular Properties

Compound Name1-[[(8R,11R,12S)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
PubChem CID134828988
Molecular FormulaC24H36N6O5
Molecular Weight488.59 g/mol
Exact Mass488.27
IUPAC Name1-[[(8R,11R,12S)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
SMILESCOc1ccc(NC(=O)N(C)C[C@H]2OCc3cn(nn3)CCCC(=O)OC[C@@H](C)NC[C@H]2C)cc1
InChIInChI=1S/C24H36N6O5/c1-17-12-25-18(2)15-35-23(31)6-5-11-30-13-20(27-28-30)16-34-22(17)14-29(3)24(32)26-19-7-9-21(33-4)10-8-19/h7-10,13,17-18,22,25H,5-6,11-12,14-16H2,1-4H3,(H,26,32)/t17-,18-,22-/m1/s1
InChIKeyXXQAKNBBVIYKSL-JBYIUTFZSA-N
XLogP2.29
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[[(8R,11R,12S)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(8R,11R,12S)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea?
The IUPAC name of 1-[[(8R,11R,12S)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea (CID 134828988) is 1-[[(8R,11R,12S)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea.
What is the SMILES notation for 1-[[(8R,11R,12S)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea?
The canonical SMILES for 1-[[(8R,11R,12S)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea is COc1ccc(NC(=O)N(C)C[C@H]2OCc3cn(nn3)CCCC(=O)OC[C@@H](C)NC[C@H]2C)cc1.
What is the InChIKey of 1-[[(8R,11R,12S)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea?
The InChIKey is XXQAKNBBVIYKSL-JBYIUTFZSA-N. The full InChI is InChI=1S/C24H36N6O5/c1-17-12-25-18(2)15-35-23(31)6-5-11-30-13-20(27-28-30)16-34-22(17)14-29(3)24(32)26-19-7-9-21(33-4)10-8-19/h7-10,13,17-18,22,25H,5-6,11-12,14-16H2,1-4H3,(H,26,32)/t17-,18-,22-/m1/s1.
What are the key properties of 1-[[(8R,11R,12S)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea?
1-[[(8R,11R,12S)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea has a molecular weight of 488.59 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(8R,11R,12S)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea is sourced from PubChem (CID 134828988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).