methyl (1R,12R,19S)-12-ethyl-14-[(1R,12R,15S,19S)-12-ethyl-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaen-15-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate

C42H46N4O4 — CID 14463021

About methyl (1R,12R,19S)-12-ethyl-14-[(1R,12R,15S,19S)-12-ethyl-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaen-15-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate

methyl (1R,12R,19S)-12-ethyl-14-[(1R,12R,15S,19S)-12-ethyl-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaen-15-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate (PubChem CID 14463021) has the molecular formula C42H46N4O4 and a molecular weight of 670.85 g/mol. Its IUPAC name is methyl (1R,12R,19S)-12-ethyl-14-[(1R,12R,15S,19S)-12-ethyl-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaen-15-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,12R,19S)-12-ethyl-14-[(1R,12R,15S,19S)-12-ethyl-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaen-15-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
• PubChem CID: 14463021
• Molecular Formula: C42H46N4O4
• Molecular Weight: 670.85 g/mol
• Exact Mass: 670.35
• IUPAC Name: methyl (1R,12R,19S)-12-ethyl-14-[(1R,12R,15S,19S)-12-ethyl-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaen-15-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
• SMILES: CC[C@]12C=C([C@@H]3C=C[C@@]4(CC)CC(C(=O)OC)=C5Nc6ccccc6[C@@]56CCN3[C@@H]46)CN3CC[C@]4(C(=C(C(=O)OC)C1)Nc1ccccc14)[C@@H]32
• InChI: InChI=1S/C42H46N4O4/c1-5-39-16-15-32(46-20-18-42(38(39)46)29-12-8-10-14-31(29)44-34(42)26(22-39)35(47)49-3)25-21-40(6-2)23-27(36(48)50-4)33-41(17-19-45(24-25)37(40)41)28-11-7-9-13-30(28)43-33/h7-16,21,32,37-38,43-44H,5-6,17-20,22-24H2,1-4H3/t32-,37-,38-,39-,40-,41-,42-/m0/s1
• InChIKey: UAMRAMXGKGINMS-MRKSVKKXSA-N
• XLogP: 6.19
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.85
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
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 (1R,12R,19S)-12-ethyl-14-[(1R,12R,15S,19S)-12-ethyl-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaen-15-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate?

The IUPAC name of methyl (1R,12R,19S)-12-ethyl-14-[(1R,12R,15S,19S)-12-ethyl-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaen-15-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate (CID 14463021) is methyl (1R,12R,19S)-12-ethyl-14-[(1R,12R,15S,19S)-12-ethyl-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaen-15-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate.

What is the SMILES notation for methyl (1R,12R,19S)-12-ethyl-14-[(1R,12R,15S,19S)-12-ethyl-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaen-15-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate?

The canonical SMILES for methyl (1R,12R,19S)-12-ethyl-14-[(1R,12R,15S,19S)-12-ethyl-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaen-15-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate is CC[C@]12C=C([C@@H]3C=C[C@@]4(CC)CC(C(=O)OC)=C5Nc6ccccc6[C@@]56CCN3[C@@H]46)CN3CC[C@]4(C(=C(C(=O)OC)C1)Nc1ccccc14)[C@@H]32.

What is the InChIKey of methyl (1R,12R,19S)-12-ethyl-14-[(1R,12R,15S,19S)-12-ethyl-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaen-15-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate?

The InChIKey is UAMRAMXGKGINMS-MRKSVKKXSA-N. The full InChI is InChI=1S/C42H46N4O4/c1-5-39-16-15-32(46-20-18-42(38(39)46)29-12-8-10-14-31(29)44-34(42)26(22-39)35(47)49-3)25-21-40(6-2)23-27(36(48)50-4)33-41(17-19-45(24-25)37(40)41)28-11-7-9-13-30(28)43-33/h7-16,21,32,37-38,43-44H,5-6,17-20,22-24H2,1-4H3/t32-,37-,38-,39-,40-,41-,42-/m0/s1.

What are the key properties of methyl (1R,12R,19S)-12-ethyl-14-[(1R,12R,15S,19S)-12-ethyl-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaen-15-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate?

methyl (1R,12R,19S)-12-ethyl-14-[(1R,12R,15S,19S)-12-ethyl-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaen-15-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate has a molecular weight of 670.85 g/mol, XLogP of 6.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,12R,19S)-12-ethyl-14-[(1R,12R,15S,19S)-12-ethyl-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaen-15-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate is sourced from PubChem (CID 14463021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).