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

C26H40N8O5 — CID 44505415

About 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

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 (PubChem CID 44505415) has the molecular formula C26H40N8O5 and a molecular weight of 544.66 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 44505415
• Molecular Formula: C26H40N8O5
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.31
• IUPAC Name: 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
• SMILES: C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccnc(N3CCOCC3)c2)OCc2cnnn2CCCC1=O
• InChI: InChI=1S/C26H40N8O5/c1-19-15-33(20(2)17-35)25(36)5-4-8-34-22(14-28-30-34)18-39-23(19)16-31(3)26(37)29-21-6-7-27-24(13-21)32-9-11-38-12-10-32/h6-7,13-14,19-20,23,35H,4-5,8-12,15-18H2,1-3H3,(H,27,29,37)/t19-,20+,23-/m0/s1
• InChIKey: RIHXBZGHHXCGPP-MZKRTTBSSA-N
• XLogP: 1.20
• TPSA: 138.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccnc(N3CCOCC3)c2)OCc2cnnn2CCCC1=O.

What is the InChIKey of 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?

The InChIKey is RIHXBZGHHXCGPP-MZKRTTBSSA-N. The full InChI is InChI=1S/C26H40N8O5/c1-19-15-33(20(2)17-35)25(36)5-4-8-34-22(14-28-30-34)18-39-23(19)16-31(3)26(37)29-21-6-7-27-24(13-21)32-9-11-38-12-10-32/h6-7,13-14,19-20,23,35H,4-5,8-12,15-18H2,1-3H3,(H,27,29,37)/t19-,20+,23-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 544.66 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 44505415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).