3-cyclohexyl-1-[[(10S,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

C30H41N3O4 — CID 54637873

IUPAC3-cyclohexyl-1-[[(10S,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
SMILESC[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)OCc2ccccc2-c2ccccc2C1=O
InChIInChI=1S/C30H41N3O4/c1-21-17-33(22(2)19-34)29(35)27-16-10-9-15-26(27)25-14-8-7-11-23(25)20-37-28(21)18-32(3)30(36)31-24-12-5-4-6-13-24/h7-11,14-16,21-22,24,28,34H,4-6,12-13,17-20H2,1-3H3,(H,31,36)/t21-,22+,28+/m0/s1
InChIKeyFOMDXHZXOKRLRD-PFPZSTESSA-N
MW507.68 g/mol
LogP4.69
Rot. Bonds5

About 3-cyclohexyl-1-[[(10S,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-cyclohexyl-1-[[(10S,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 54637873) has the molecular formula C30H41N3O4 and a molecular weight of 507.68 g/mol. Its IUPAC name is 3-cyclohexyl-1-[[(10S,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-cyclohexyl-1-[[(10S,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 CID54637873
Molecular FormulaC30H41N3O4
Molecular Weight507.68 g/mol
Exact Mass507.31
IUPAC Name3-cyclohexyl-1-[[(10S,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
SMILESC[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)OCc2ccccc2-c2ccccc2C1=O
InChIInChI=1S/C30H41N3O4/c1-21-17-33(22(2)19-34)29(35)27-16-10-9-15-26(27)25-14-8-7-11-23(25)20-37-28(21)18-32(3)30(36)31-24-12-5-4-6-13-24/h7-11,14-16,21-22,24,28,34H,4-6,12-13,17-20H2,1-3H3,(H,31,36)/t21-,22+,28+/m0/s1
InChIKeyFOMDXHZXOKRLRD-PFPZSTESSA-N
XLogP4.69
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.68
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-cyclohexyl-1-[[(10S,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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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[[(10S,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-cyclohexyl-1-[[(10S,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 54637873) is 3-cyclohexyl-1-[[(10S,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-cyclohexyl-1-[[(10S,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-cyclohexyl-1-[[(10S,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 C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)OCc2ccccc2-c2ccccc2C1=O.
What is the InChIKey of 3-cyclohexyl-1-[[(10S,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 FOMDXHZXOKRLRD-PFPZSTESSA-N. The full InChI is InChI=1S/C30H41N3O4/c1-21-17-33(22(2)19-34)29(35)27-16-10-9-15-26(27)25-14-8-7-11-23(25)20-37-28(21)18-32(3)30(36)31-24-12-5-4-6-13-24/h7-11,14-16,21-22,24,28,34H,4-6,12-13,17-20H2,1-3H3,(H,31,36)/t21-,22+,28+/m0/s1.
What are the key properties of 3-cyclohexyl-1-[[(10S,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-cyclohexyl-1-[[(10S,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 507.68 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[[(10S,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 54637873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).