1-[(1R,9R,12S,19S)-6-hydroxy-12-(2-hydroxyethyl)-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone

C22H30N2O4 — CID 162910437

About 1-[(1R,9R,12S,19S)-6-hydroxy-12-(2-hydroxyethyl)-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone

1-[(1R,9R,12S,19S)-6-hydroxy-12-(2-hydroxyethyl)-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone (PubChem CID 162910437) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is 1-[(1R,9R,12S,19S)-6-hydroxy-12-(2-hydroxyethyl)-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(1R,9R,12S,19S)-6-hydroxy-12-(2-hydroxyethyl)-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone
• PubChem CID: 162910437
• Molecular Formula: C22H30N2O4
• Molecular Weight: 386.49 g/mol
• Exact Mass: 386.22
• IUPAC Name: 1-[(1R,9R,12S,19S)-6-hydroxy-12-(2-hydroxyethyl)-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone
• SMILES: COc1ccc2c(c1O)N(C(C)=O)[C@@H]1CC[C@]3(CCO)CCCN4CC[C@@]21[C@@H]43
• InChI: InChI=1S/C22H30N2O4/c1-14(26)24-17-6-8-21(10-13-25)7-3-11-23-12-9-22(17,20(21)23)15-4-5-16(28-2)19(27)18(15)24/h4-5,17,20,25,27H,3,6-13H2,1-2H3/t17-,20+,21+,22-/m1/s1
• InChIKey: DSRKDZUUODNKLW-KDXIVRHGSA-N
• XLogP: 2.40
• TPSA: 73.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.49
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,9R,12S,19S)-6-hydroxy-12-(2-hydroxyethyl)-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone?

The IUPAC name of 1-[(1R,9R,12S,19S)-6-hydroxy-12-(2-hydroxyethyl)-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone (CID 162910437) is 1-[(1R,9R,12S,19S)-6-hydroxy-12-(2-hydroxyethyl)-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone.

What is the SMILES notation for 1-[(1R,9R,12S,19S)-6-hydroxy-12-(2-hydroxyethyl)-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone?

The canonical SMILES for 1-[(1R,9R,12S,19S)-6-hydroxy-12-(2-hydroxyethyl)-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone is COc1ccc2c(c1O)N(C(C)=O)[C@@H]1CC[C@]3(CCO)CCCN4CC[C@@]21[C@@H]43.

What is the InChIKey of 1-[(1R,9R,12S,19S)-6-hydroxy-12-(2-hydroxyethyl)-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone?

The InChIKey is DSRKDZUUODNKLW-KDXIVRHGSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-14(26)24-17-6-8-21(10-13-25)7-3-11-23-12-9-22(17,20(21)23)15-4-5-16(28-2)19(27)18(15)24/h4-5,17,20,25,27H,3,6-13H2,1-2H3/t17-,20+,21+,22-/m1/s1.

What are the key properties of 1-[(1R,9R,12S,19S)-6-hydroxy-12-(2-hydroxyethyl)-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone?

1-[(1R,9R,12S,19S)-6-hydroxy-12-(2-hydroxyethyl)-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone has a molecular weight of 386.49 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,9R,12S,19S)-6-hydroxy-12-(2-hydroxyethyl)-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone is sourced from PubChem (CID 162910437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).