methyl (1R,9R,16R,18R,21S)-6-[(15R,17R,19S)-15-[(1R)-1-hydroxyethyl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate

C40H48N4O3 — CID 162873522

About methyl (1R,9R,16R,18R,21S)-6-[(15R,17R,19S)-15-[(1R)-1-hydroxyethyl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate

methyl (1R,9R,16R,18R,21S)-6-[(15R,17R,19S)-15-[(1R)-1-hydroxyethyl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate (PubChem CID 162873522) has the molecular formula C40H48N4O3 and a molecular weight of 632.85 g/mol. Its IUPAC name is methyl (1R,9R,16R,18R,21S)-6-[(15R,17R,19S)-15-[(1R)-1-hydroxyethyl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,9R,16R,18R,21S)-6-[(15R,17R,19S)-15-[(1R)-1-hydroxyethyl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate
• PubChem CID: 162873522
• Molecular Formula: C40H48N4O3
• Molecular Weight: 632.85 g/mol
• Exact Mass: 632.37
• IUPAC Name: methyl (1R,9R,16R,18R,21S)-6-[(15R,17R,19S)-15-[(1R)-1-hydroxyethyl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate
• SMILES: COC(=O)[C@@H]1C[C@@]23CCCN4CC[C@@]5(c6cc([C@H]7C[C@]8([C@@H](C)O)CCCN9CCc%10c(n7c7ccccc%107)[C@@H]98)ccc6N[C@]15CC2)[C@@H]43
• InChI: InChI=1S/C40H48N4O3/c1-24(45)38-13-6-17-42-19-11-27-26-7-3-4-8-31(26)44(33(27)34(38)42)32(23-38)25-9-10-30-28(21-25)39-16-20-43-18-5-12-37(36(39)43)14-15-40(39,41-30)29(22-37)35(46)47-2/h3-4,7-10,21,24,29,32,34,36,41,45H,5-6,11-20,22-23H2,1-2H3/t24-,29+,32-,34-,36+,37-,38+,39-,40-/m1/s1
• InChIKey: NKQJSTGACVZXMS-GJSHZQPMSA-N
• XLogP: 5.94
• TPSA: 69.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.85
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,16R,18R,21S)-6-[(15R,17R,19S)-15-[(1R)-1-hydroxyethyl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate?

The IUPAC name of methyl (1R,9R,16R,18R,21S)-6-[(15R,17R,19S)-15-[(1R)-1-hydroxyethyl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate (CID 162873522) is methyl (1R,9R,16R,18R,21S)-6-[(15R,17R,19S)-15-[(1R)-1-hydroxyethyl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate.

What is the SMILES notation for methyl (1R,9R,16R,18R,21S)-6-[(15R,17R,19S)-15-[(1R)-1-hydroxyethyl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate?

The canonical SMILES for methyl (1R,9R,16R,18R,21S)-6-[(15R,17R,19S)-15-[(1R)-1-hydroxyethyl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate is COC(=O)[C@@H]1C[C@@]23CCCN4CC[C@@]5(c6cc([C@H]7C[C@]8([C@@H](C)O)CCCN9CCc%10c(n7c7ccccc%107)[C@@H]98)ccc6N[C@]15CC2)[C@@H]43.

What is the InChIKey of methyl (1R,9R,16R,18R,21S)-6-[(15R,17R,19S)-15-[(1R)-1-hydroxyethyl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate?

The InChIKey is NKQJSTGACVZXMS-GJSHZQPMSA-N. The full InChI is InChI=1S/C40H48N4O3/c1-24(45)38-13-6-17-42-19-11-27-26-7-3-4-8-31(26)44(33(27)34(38)42)32(23-38)25-9-10-30-28(21-25)39-16-20-43-18-5-12-37(36(39)43)14-15-40(39,41-30)29(22-37)35(46)47-2/h3-4,7-10,21,24,29,32,34,36,41,45H,5-6,11-20,22-23H2,1-2H3/t24-,29+,32-,34-,36+,37-,38+,39-,40-/m1/s1.

What are the key properties of methyl (1R,9R,16R,18R,21S)-6-[(15R,17R,19S)-15-[(1R)-1-hydroxyethyl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate?

methyl (1R,9R,16R,18R,21S)-6-[(15R,17R,19S)-15-[(1R)-1-hydroxyethyl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate has a molecular weight of 632.85 g/mol, XLogP of 5.94, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,9R,16R,18R,21S)-6-[(15R,17R,19S)-15-[(1R)-1-hydroxyethyl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate is sourced from PubChem (CID 162873522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).