3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(10R,11S)-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

C29H36N4O5 — CID 54637871

IUPAC3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(10R,11S)-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
SMILESCc1noc(C)c1NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@H](C)CO)C[C@@H]1C
InChIInChI=1S/C29H36N4O5/c1-18-14-33(19(2)16-34)28(35)25-13-9-8-12-24(25)23-11-7-6-10-22(23)17-37-26(18)15-32(5)29(36)30-27-20(3)31-38-21(27)4/h6-13,18-19,26,34H,14-17H2,1-5H3,(H,30,36)/t18-,19+,26-/m0/s1
InChIKeySNXQORXMPHKSCQ-ANSQWYIGSA-N
MW520.63 g/mol
LogP4.48
Rot. Bonds5

About 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(10R,11S)-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-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(10R,11S)-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 54637871) has the molecular formula C29H36N4O5 and a molecular weight of 520.63 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(10R,11S)-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-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(10R,11S)-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 CID54637871
Molecular FormulaC29H36N4O5
Molecular Weight520.63 g/mol
Exact Mass520.27
IUPAC Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(10R,11S)-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
SMILESCc1noc(C)c1NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@H](C)CO)C[C@@H]1C
InChIInChI=1S/C29H36N4O5/c1-18-14-33(19(2)16-34)28(35)25-13-9-8-12-24(25)23-11-7-6-10-22(23)17-37-26(18)15-32(5)29(36)30-27-20(3)31-38-21(27)4/h6-13,18-19,26,34H,14-17H2,1-5H3,(H,30,36)/t18-,19+,26-/m0/s1
InChIKeySNXQORXMPHKSCQ-ANSQWYIGSA-N
XLogP4.48
TPSA108.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(10R,11S)-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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Launch Full Analysis

Related Compounds

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3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-10-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea
CID 44202605
1-[[(2S,3S)-10-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-phenylurea
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3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea
CID 44202455
1-[[(2S,3S)-8-(cyclohexylcarbamoylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea
CID 44202597
3-cyclohexyl-1-[[(2S,3S)-8-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea
CID 44202606
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-(phenylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea
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3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methylurea
CID 46903265
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1-[[(2S,3S)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea
CID 44202290
1-[[(2S,3R)-8-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(10R,11S)-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-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(10R,11S)-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 54637871) is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(10R,11S)-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-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(10R,11S)-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-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(10R,11S)-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 Cc1noc(C)c1NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@H](C)CO)C[C@@H]1C.
What is the InChIKey of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(10R,11S)-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 SNXQORXMPHKSCQ-ANSQWYIGSA-N. The full InChI is InChI=1S/C29H36N4O5/c1-18-14-33(19(2)16-34)28(35)25-13-9-8-12-24(25)23-11-7-6-10-22(23)17-37-26(18)15-32(5)29(36)30-27-20(3)31-38-21(27)4/h6-13,18-19,26,34H,14-17H2,1-5H3,(H,30,36)/t18-,19+,26-/m0/s1.
What are the key properties of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(10R,11S)-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-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(10R,11S)-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 520.63 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(10R,11S)-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 54637871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).