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

C24H36N6O5 — CID 44505443

IUPAC1-[[(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
SMILESCOc1ccc(NC(=O)N(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@H]2C)cc1
InChIInChI=1S/C24H36N6O5/c1-17-13-29(18(2)15-31)23(32)6-5-11-30-20(12-25-27-30)16-35-22(17)14-28(3)24(33)26-19-7-9-21(34-4)10-8-19/h7-10,12,17-18,22,31H,5-6,11,13-16H2,1-4H3,(H,26,33)/t17-,18-,22-/m1/s1
InChIKeyZHGRDCMKBHHKPV-JBYIUTFZSA-N
MW488.59 g/mol
LogP1.98
Rot. Bonds6

About 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

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 (PubChem CID 44505443) has the molecular formula C24H36N6O5 and a molecular weight of 488.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[(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
PubChem CID44505443
Molecular FormulaC24H36N6O5
Molecular Weight488.59 g/mol
Exact Mass488.27
IUPAC Name1-[[(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
SMILESCOc1ccc(NC(=O)N(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@H]2C)cc1
InChIInChI=1S/C24H36N6O5/c1-17-13-29(18(2)15-31)23(32)6-5-11-30-20(12-25-27-30)16-35-22(17)14-28(3)24(33)26-19-7-9-21(34-4)10-8-19/h7-10,12,17-18,22,31H,5-6,11,13-16H2,1-4H3,(H,26,33)/t17-,18-,22-/m1/s1
InChIKeyZHGRDCMKBHHKPV-JBYIUTFZSA-N
XLogP1.98
TPSA122.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 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-[[(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
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
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
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
1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
CID 44505604
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
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
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
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
(8R,9R)-9-[[cyclopropylmethyl(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 44505483
4,4,4-trifluoro-N-[[(8R,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]-N-methylbutanamide
CID 44505182

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(NC(=O)N(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@H]2C)cc1.
What is the InChIKey of 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?
The InChIKey is ZHGRDCMKBHHKPV-JBYIUTFZSA-N. The full InChI is InChI=1S/C24H36N6O5/c1-17-13-29(18(2)15-31)23(32)6-5-11-30-20(12-25-27-30)16-35-22(17)14-28(3)24(33)26-19-7-9-21(34-4)10-8-19/h7-10,12,17-18,22,31H,5-6,11,13-16H2,1-4H3,(H,26,33)/t17-,18-,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 488.59 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44505443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).