1-[[(10S,11R)-13-[(2S)-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-methyl-3-(2-morpholin-4-yl-4-pyridinyl)urea

C33H41N5O5 — CID 54637743

About 1-[[(10S,11R)-13-[(2S)-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-methyl-3-(2-morpholin-4-yl-4-pyridinyl)urea

1-[[(10S,11R)-13-[(2S)-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-methyl-3-(2-morpholin-4-yl-4-pyridinyl)urea (PubChem CID 54637743) has the molecular formula C33H41N5O5 and a molecular weight of 587.72 g/mol. Its IUPAC name is 1-[[(10S,11R)-13-[(2S)-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-methyl-3-(2-morpholin-4-yl-4-pyridinyl)urea.

Molecular Properties

• Compound Name: 1-[[(10S,11R)-13-[(2S)-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-methyl-3-(2-morpholin-4-yl-4-pyridinyl)urea
• PubChem CID: 54637743
• Molecular Formula: C33H41N5O5
• Molecular Weight: 587.72 g/mol
• Exact Mass: 587.31
• IUPAC Name: 1-[[(10S,11R)-13-[(2S)-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-methyl-3-(2-morpholin-4-yl-4-pyridinyl)urea
• SMILES: C[C@@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)C(=O)Nc1ccnc(N2CCOCC2)c1
• InChI: InChI=1S/C33H41N5O5/c1-23-19-38(24(2)21-39)32(40)29-11-7-6-10-28(29)27-9-5-4-8-25(27)22-43-30(23)20-36(3)33(41)35-26-12-13-34-31(18-26)37-14-16-42-17-15-37/h4-13,18,23-24,30,39H,14-17,19-22H2,1-3H3,(H,34,35,41)/t23-,24+,30-/m1/s1
• InChIKey: IOQJCBWFRPGQBJ-FSGGQHMVSA-N
• XLogP: 4.11
• TPSA: 107.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.72
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[(10S,11R)-13-[(2S)-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-methyl-3-(2-morpholin-4-yl-4-pyridinyl)urea?

The IUPAC name of 1-[[(10S,11R)-13-[(2S)-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-methyl-3-(2-morpholin-4-yl-4-pyridinyl)urea (CID 54637743) is 1-[[(10S,11R)-13-[(2S)-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-methyl-3-(2-morpholin-4-yl-4-pyridinyl)urea.

What is the SMILES notation for 1-[[(10S,11R)-13-[(2S)-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-methyl-3-(2-morpholin-4-yl-4-pyridinyl)urea?

The canonical SMILES for 1-[[(10S,11R)-13-[(2S)-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-methyl-3-(2-morpholin-4-yl-4-pyridinyl)urea is C[C@@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)C(=O)Nc1ccnc(N2CCOCC2)c1.

What is the InChIKey of 1-[[(10S,11R)-13-[(2S)-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-methyl-3-(2-morpholin-4-yl-4-pyridinyl)urea?

The InChIKey is IOQJCBWFRPGQBJ-FSGGQHMVSA-N. The full InChI is InChI=1S/C33H41N5O5/c1-23-19-38(24(2)21-39)32(40)29-11-7-6-10-28(29)27-9-5-4-8-25(27)22-43-30(23)20-36(3)33(41)35-26-12-13-34-31(18-26)37-14-16-42-17-15-37/h4-13,18,23-24,30,39H,14-17,19-22H2,1-3H3,(H,34,35,41)/t23-,24+,30-/m1/s1.

What are the key properties of 1-[[(10S,11R)-13-[(2S)-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-methyl-3-(2-morpholin-4-yl-4-pyridinyl)urea?

1-[[(10S,11R)-13-[(2S)-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-methyl-3-(2-morpholin-4-yl-4-pyridinyl)urea has a molecular weight of 587.72 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(10S,11R)-13-[(2S)-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-methyl-3-(2-morpholin-4-yl-4-pyridinyl)urea is sourced from PubChem (CID 54637743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).