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

C31H39N3O3 — CID 68507210

About methyl 19-cyclohexyl-10-(2-pyrrolidin-1-ylethylamino)-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 19-cyclohexyl-10-(2-pyrrolidin-1-ylethylamino)-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 68507210) has the molecular formula C31H39N3O3 and a molecular weight of 501.67 g/mol. Its IUPAC name is methyl 19-cyclohexyl-10-(2-pyrrolidin-1-ylethylamino)-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 19-cyclohexyl-10-(2-pyrrolidin-1-ylethylamino)-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: 68507210
• Molecular Formula: C31H39N3O3
• Molecular Weight: 501.67 g/mol
• Exact Mass: 501.30
• IUPAC Name: methyl 19-cyclohexyl-10-(2-pyrrolidin-1-ylethylamino)-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: COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(NCCN1CCCC1)COc1ccccc1-3
• InChI: InChI=1S/C31H39N3O3/c1-36-31(35)23-13-14-25-27(19-23)34-20-24(32-15-18-33-16-7-8-17-33)21-37-28-12-6-5-11-26(28)30(34)29(25)22-9-3-2-4-10-22/h5-6,11-14,19,22,24,32H,2-4,7-10,15-18,20-21H2,1H3
• InChIKey: WKVJQRAJBPLARM-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 55.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.67
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 19-cyclohexyl-10-(2-pyrrolidin-1-ylethylamino)-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 19-cyclohexyl-10-(2-pyrrolidin-1-ylethylamino)-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 68507210) is methyl 19-cyclohexyl-10-(2-pyrrolidin-1-ylethylamino)-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 19-cyclohexyl-10-(2-pyrrolidin-1-ylethylamino)-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 19-cyclohexyl-10-(2-pyrrolidin-1-ylethylamino)-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 COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(NCCN1CCCC1)COc1ccccc1-3.

What is the InChIKey of methyl 19-cyclohexyl-10-(2-pyrrolidin-1-ylethylamino)-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 WKVJQRAJBPLARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O3/c1-36-31(35)23-13-14-25-27(19-23)34-20-24(32-15-18-33-16-7-8-17-33)21-37-28-12-6-5-11-26(28)30(34)29(25)22-9-3-2-4-10-22/h5-6,11-14,19,22,24,32H,2-4,7-10,15-18,20-21H2,1H3.

What are the key properties of methyl 19-cyclohexyl-10-(2-pyrrolidin-1-ylethylamino)-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 19-cyclohexyl-10-(2-pyrrolidin-1-ylethylamino)-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 501.67 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 19-cyclohexyl-10-(2-pyrrolidin-1-ylethylamino)-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 68507210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).