methyl (10S)-19-cyclohexyl-10-[[1-[2-(methylamino)ethyl]pyrrolidin-2-yl]methoxy]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate

C33H43N3O4 — CID 67344987

About methyl (10S)-19-cyclohexyl-10-[[1-[2-(methylamino)ethyl]pyrrolidin-2-yl]methoxy]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate

methyl (10S)-19-cyclohexyl-10-[[1-[2-(methylamino)ethyl]pyrrolidin-2-yl]methoxy]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate (PubChem CID 67344987) has the molecular formula C33H43N3O4 and a molecular weight of 545.72 g/mol. Its IUPAC name is methyl (10S)-19-cyclohexyl-10-[[1-[2-(methylamino)ethyl]pyrrolidin-2-yl]methoxy]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate.

Molecular Properties

• Compound Name: methyl (10S)-19-cyclohexyl-10-[[1-[2-(methylamino)ethyl]pyrrolidin-2-yl]methoxy]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
• PubChem CID: 67344987
• Molecular Formula: C33H43N3O4
• Molecular Weight: 545.72 g/mol
• Exact Mass: 545.33
• IUPAC Name: methyl (10S)-19-cyclohexyl-10-[[1-[2-(methylamino)ethyl]pyrrolidin-2-yl]methoxy]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
• SMILES: CNCCN1CCCC1CO[C@@H]1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)OC)cc3n2C1
• InChI: InChI=1S/C33H43N3O4/c1-34-16-18-35-17-8-11-25(35)21-39-26-20-36-29-19-24(33(37)38-2)14-15-27(29)31(23-9-4-3-5-10-23)32(36)28-12-6-7-13-30(28)40-22-26/h6-7,12-15,19,23,25-26,34H,3-5,8-11,16-18,20-22H2,1-2H3/t25?,26-/m0/s1
• InChIKey: JSXOKDIUWCWORO-AMVUTOCUSA-N
• XLogP: 5.60
• TPSA: 64.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.72
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (10S)-19-cyclohexyl-10-[[1-[2-(methylamino)ethyl]pyrrolidin-2-yl]methoxy]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate?

The IUPAC name of methyl (10S)-19-cyclohexyl-10-[[1-[2-(methylamino)ethyl]pyrrolidin-2-yl]methoxy]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate (CID 67344987) is methyl (10S)-19-cyclohexyl-10-[[1-[2-(methylamino)ethyl]pyrrolidin-2-yl]methoxy]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate.

What is the SMILES notation for methyl (10S)-19-cyclohexyl-10-[[1-[2-(methylamino)ethyl]pyrrolidin-2-yl]methoxy]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate?

The canonical SMILES for methyl (10S)-19-cyclohexyl-10-[[1-[2-(methylamino)ethyl]pyrrolidin-2-yl]methoxy]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate is CNCCN1CCCC1CO[C@@H]1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)OC)cc3n2C1.

What is the InChIKey of methyl (10S)-19-cyclohexyl-10-[[1-[2-(methylamino)ethyl]pyrrolidin-2-yl]methoxy]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate?

The InChIKey is JSXOKDIUWCWORO-AMVUTOCUSA-N. The full InChI is InChI=1S/C33H43N3O4/c1-34-16-18-35-17-8-11-25(35)21-39-26-20-36-29-19-24(33(37)38-2)14-15-27(29)31(23-9-4-3-5-10-23)32(36)28-12-6-7-13-30(28)40-22-26/h6-7,12-15,19,23,25-26,34H,3-5,8-11,16-18,20-22H2,1-2H3/t25?,26-/m0/s1.

What are the key properties of methyl (10S)-19-cyclohexyl-10-[[1-[2-(methylamino)ethyl]pyrrolidin-2-yl]methoxy]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate?

methyl (10S)-19-cyclohexyl-10-[[1-[2-(methylamino)ethyl]pyrrolidin-2-yl]methoxy]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate has a molecular weight of 545.72 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (10S)-19-cyclohexyl-10-[[1-[2-(methylamino)ethyl]pyrrolidin-2-yl]methoxy]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate is sourced from PubChem (CID 67344987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).