methyl (1S,12S,19S)-5-methoxy-12-[(1R)-1-(3-methylbut-2-enoyloxy)ethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate

C27H34N2O5 — CID 162987261

About methyl (1S,12S,19S)-5-methoxy-12-[(1R)-1-(3-methylbut-2-enoyloxy)ethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate

methyl (1S,12S,19S)-5-methoxy-12-[(1R)-1-(3-methylbut-2-enoyloxy)ethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate (PubChem CID 162987261) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is methyl (1S,12S,19S)-5-methoxy-12-[(1R)-1-(3-methylbut-2-enoyloxy)ethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,12S,19S)-5-methoxy-12-[(1R)-1-(3-methylbut-2-enoyloxy)ethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate
• PubChem CID: 162987261
• Molecular Formula: C27H34N2O5
• Molecular Weight: 466.58 g/mol
• Exact Mass: 466.25
• IUPAC Name: methyl (1S,12S,19S)-5-methoxy-12-[(1R)-1-(3-methylbut-2-enoyloxy)ethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate
• SMILES: COC(=O)C1=C2Nc3cc(OC)ccc3[C@]23CCN2CCC[C@](C(C)OC(=O)C=C(C)C)(C1)[C@@H]23
• InChI: InChI=1S/C27H34N2O5/c1-16(2)13-22(30)34-17(3)26-9-6-11-29-12-10-27(25(26)29)20-8-7-18(32-4)14-21(20)28-23(27)19(15-26)24(31)33-5/h7-8,13-14,17,25,28H,6,9-12,15H2,1-5H3/t17?,25-,26-,27-/m1/s1
• InChIKey: YTBDSGGHFWAARB-ALUGOCLBSA-N
• XLogP: 3.94
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.58
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1S,12S,19S)-5-methoxy-12-[(1R)-1-(3-methylbut-2-enoyloxy)ethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate?

The IUPAC name of methyl (1S,12S,19S)-5-methoxy-12-[(1R)-1-(3-methylbut-2-enoyloxy)ethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate (CID 162987261) is methyl (1S,12S,19S)-5-methoxy-12-[(1R)-1-(3-methylbut-2-enoyloxy)ethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate.

What is the SMILES notation for methyl (1S,12S,19S)-5-methoxy-12-[(1R)-1-(3-methylbut-2-enoyloxy)ethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate?

The canonical SMILES for methyl (1S,12S,19S)-5-methoxy-12-[(1R)-1-(3-methylbut-2-enoyloxy)ethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate is COC(=O)C1=C2Nc3cc(OC)ccc3[C@]23CCN2CCC[C@](C(C)OC(=O)C=C(C)C)(C1)[C@@H]23.

What is the InChIKey of methyl (1S,12S,19S)-5-methoxy-12-[(1R)-1-(3-methylbut-2-enoyloxy)ethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate?

The InChIKey is YTBDSGGHFWAARB-ALUGOCLBSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-16(2)13-22(30)34-17(3)26-9-6-11-29-12-10-27(25(26)29)20-8-7-18(32-4)14-21(20)28-23(27)19(15-26)24(31)33-5/h7-8,13-14,17,25,28H,6,9-12,15H2,1-5H3/t17?,25-,26-,27-/m1/s1.

What are the key properties of methyl (1S,12S,19S)-5-methoxy-12-[(1R)-1-(3-methylbut-2-enoyloxy)ethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate?

methyl (1S,12S,19S)-5-methoxy-12-[(1R)-1-(3-methylbut-2-enoyloxy)ethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate has a molecular weight of 466.58 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,12S,19S)-5-methoxy-12-[(1R)-1-(3-methylbut-2-enoyloxy)ethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate is sourced from PubChem (CID 162987261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).