ethane;methyl 19-cyclohexyl-5-methoxy-10-(morpholine-4-carbonylamino)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate

C34H43N3O5 — CID 143592337

About ethane;methyl 19-cyclohexyl-5-methoxy-10-(morpholine-4-carbonylamino)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate

ethane;methyl 19-cyclohexyl-5-methoxy-10-(morpholine-4-carbonylamino)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate (PubChem CID 143592337) has the molecular formula C34H43N3O5 and a molecular weight of 573.73 g/mol. Its IUPAC name is ethane;methyl 19-cyclohexyl-5-methoxy-10-(morpholine-4-carbonylamino)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate.

Molecular Properties

• Compound Name: ethane;methyl 19-cyclohexyl-5-methoxy-10-(morpholine-4-carbonylamino)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate
• PubChem CID: 143592337
• Molecular Formula: C34H43N3O5
• Molecular Weight: 573.73 g/mol
• Exact Mass: 573.32
• IUPAC Name: ethane;methyl 19-cyclohexyl-5-methoxy-10-(morpholine-4-carbonylamino)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate
• SMILES: CC.COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC1(NC(=O)N2CCOCC2)CC1c1cc(OC)ccc1-3
• InChI: InChI=1S/C32H37N3O5.C2H6/c1-38-22-9-11-23-25(17-22)26-18-32(26,33-31(37)34-12-14-40-15-13-34)19-35-27-16-21(30(36)39-2)8-10-24(27)28(29(23)35)20-6-4-3-5-7-20;1-2/h8-11,16-17,20,26H,3-7,12-15,18-19H2,1-2H3,(H,33,37);1-2H3
• InChIKey: VLPKJEPMFZPTSB-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 82.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.73
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 19-cyclohexyl-5-methoxy-10-(morpholine-4-carbonylamino)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate?

The IUPAC name of ethane;methyl 19-cyclohexyl-5-methoxy-10-(morpholine-4-carbonylamino)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate (CID 143592337) is ethane;methyl 19-cyclohexyl-5-methoxy-10-(morpholine-4-carbonylamino)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate.

What is the SMILES notation for ethane;methyl 19-cyclohexyl-5-methoxy-10-(morpholine-4-carbonylamino)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate?

The canonical SMILES for ethane;methyl 19-cyclohexyl-5-methoxy-10-(morpholine-4-carbonylamino)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate is CC.COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC1(NC(=O)N2CCOCC2)CC1c1cc(OC)ccc1-3.

What is the InChIKey of ethane;methyl 19-cyclohexyl-5-methoxy-10-(morpholine-4-carbonylamino)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate?

The InChIKey is VLPKJEPMFZPTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O5.C2H6/c1-38-22-9-11-23-25(17-22)26-18-32(26,33-31(37)34-12-14-40-15-13-34)19-35-27-16-21(30(36)39-2)8-10-24(27)28(29(23)35)20-6-4-3-5-7-20;1-2/h8-11,16-17,20,26H,3-7,12-15,18-19H2,1-2H3,(H,33,37);1-2H3.

What are the key properties of ethane;methyl 19-cyclohexyl-5-methoxy-10-(morpholine-4-carbonylamino)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate?

ethane;methyl 19-cyclohexyl-5-methoxy-10-(morpholine-4-carbonylamino)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate has a molecular weight of 573.73 g/mol, XLogP of 6.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl 19-cyclohexyl-5-methoxy-10-(morpholine-4-carbonylamino)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate is sourced from PubChem (CID 143592337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).