methyl (2R,6S,7S,12S)-3-[[2-[(2S)-2-[(4S)-3-ethylidenepiperidin-4-yl]-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1H-indol-3-yl]methyl]-10-oxa-3,14-diazapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate

C39H46N4O6 — CID 163035782

About methyl (2R,6S,7S,12S)-3-[[2-[(2S)-2-[(4S)-3-ethylidenepiperidin-4-yl]-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1H-indol-3-yl]methyl]-10-oxa-3,14-diazapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate

methyl (2R,6S,7S,12S)-3-[[2-[(2S)-2-[(4S)-3-ethylidenepiperidin-4-yl]-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1H-indol-3-yl]methyl]-10-oxa-3,14-diazapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate (PubChem CID 163035782) has the molecular formula C39H46N4O6 and a molecular weight of 666.82 g/mol. Its IUPAC name is methyl (2R,6S,7S,12S)-3-[[2-[(2S)-2-[(4S)-3-ethylidenepiperidin-4-yl]-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1H-indol-3-yl]methyl]-10-oxa-3,14-diazapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,6S,7S,12S)-3-[[2-[(2S)-2-[(4S)-3-ethylidenepiperidin-4-yl]-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1H-indol-3-yl]methyl]-10-oxa-3,14-diazapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate
• PubChem CID: 163035782
• Molecular Formula: C39H46N4O6
• Molecular Weight: 666.82 g/mol
• Exact Mass: 666.34
• IUPAC Name: methyl (2R,6S,7S,12S)-3-[[2-[(2S)-2-[(4S)-3-ethylidenepiperidin-4-yl]-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1H-indol-3-yl]methyl]-10-oxa-3,14-diazapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate
• SMILES: CC=C1CNCC[C@@H]1[C@](CO)(C(=O)OC)c1[nH]c2ccccc2c1CN1CC[C@H]2[C@@H]3CCOC[C@@]2(C(=O)OC)c2[nH]c4ccccc4c2[C@@H]31
• InChI: InChI=1S/C39H46N4O6/c1-4-23-19-40-16-13-28(23)38(21-44,36(45)47-2)34-27(24-9-5-7-11-30(24)41-34)20-43-17-14-29-25-15-18-49-22-39(29,37(46)48-3)35-32(33(25)43)26-10-6-8-12-31(26)42-35/h4-12,25,28-29,33,40-42,44H,13-22H2,1-3H3/t25-,28-,29-,33+,38-,39-/m0/s1
• InChIKey: SJIYWKKPFNHXCG-ZEIBALDBSA-N
• XLogP: 4.63
• TPSA: 128.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.82
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R,6S,7S,12S)-3-[[2-[(2S)-2-[(4S)-3-ethylidenepiperidin-4-yl]-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1H-indol-3-yl]methyl]-10-oxa-3,14-diazapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate?

The IUPAC name of methyl (2R,6S,7S,12S)-3-[[2-[(2S)-2-[(4S)-3-ethylidenepiperidin-4-yl]-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1H-indol-3-yl]methyl]-10-oxa-3,14-diazapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate (CID 163035782) is methyl (2R,6S,7S,12S)-3-[[2-[(2S)-2-[(4S)-3-ethylidenepiperidin-4-yl]-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1H-indol-3-yl]methyl]-10-oxa-3,14-diazapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate.

What is the SMILES notation for methyl (2R,6S,7S,12S)-3-[[2-[(2S)-2-[(4S)-3-ethylidenepiperidin-4-yl]-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1H-indol-3-yl]methyl]-10-oxa-3,14-diazapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate?

The canonical SMILES for methyl (2R,6S,7S,12S)-3-[[2-[(2S)-2-[(4S)-3-ethylidenepiperidin-4-yl]-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1H-indol-3-yl]methyl]-10-oxa-3,14-diazapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate is CC=C1CNCC[C@@H]1[C@](CO)(C(=O)OC)c1[nH]c2ccccc2c1CN1CC[C@H]2[C@@H]3CCOC[C@@]2(C(=O)OC)c2[nH]c4ccccc4c2[C@@H]31.

What is the InChIKey of methyl (2R,6S,7S,12S)-3-[[2-[(2S)-2-[(4S)-3-ethylidenepiperidin-4-yl]-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1H-indol-3-yl]methyl]-10-oxa-3,14-diazapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate?

The InChIKey is SJIYWKKPFNHXCG-ZEIBALDBSA-N. The full InChI is InChI=1S/C39H46N4O6/c1-4-23-19-40-16-13-28(23)38(21-44,36(45)47-2)34-27(24-9-5-7-11-30(24)41-34)20-43-17-14-29-25-15-18-49-22-39(29,37(46)48-3)35-32(33(25)43)26-10-6-8-12-31(26)42-35/h4-12,25,28-29,33,40-42,44H,13-22H2,1-3H3/t25-,28-,29-,33+,38-,39-/m0/s1.

What are the key properties of methyl (2R,6S,7S,12S)-3-[[2-[(2S)-2-[(4S)-3-ethylidenepiperidin-4-yl]-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1H-indol-3-yl]methyl]-10-oxa-3,14-diazapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate?

methyl (2R,6S,7S,12S)-3-[[2-[(2S)-2-[(4S)-3-ethylidenepiperidin-4-yl]-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1H-indol-3-yl]methyl]-10-oxa-3,14-diazapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate has a molecular weight of 666.82 g/mol, XLogP of 4.63, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,6S,7S,12S)-3-[[2-[(2S)-2-[(4S)-3-ethylidenepiperidin-4-yl]-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1H-indol-3-yl]methyl]-10-oxa-3,14-diazapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate is sourced from PubChem (CID 163035782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).