dimethyl (8S,10R)-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,15-dicarboxylate

C29H31NO5 — CID 24739416

About dimethyl (8S,10R)-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,15-dicarboxylate

dimethyl (8S,10R)-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,15-dicarboxylate (PubChem CID 24739416) has the molecular formula C29H31NO5 and a molecular weight of 473.57 g/mol. Its IUPAC name is dimethyl (8S,10R)-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,15-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl (8S,10R)-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,15-dicarboxylate
• PubChem CID: 24739416
• Molecular Formula: C29H31NO5
• Molecular Weight: 473.57 g/mol
• Exact Mass: 473.22
• IUPAC Name: dimethyl (8S,10R)-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,15-dicarboxylate
• SMILES: COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@@]1(C(=O)OC)C[C@H]1c1cc(OC)ccc1-3
• InChI: InChI=1S/C29H31NO5/c1-33-19-10-12-20-22(14-19)23-15-29(23,28(32)35-3)16-30-24-13-18(27(31)34-2)9-11-21(24)25(26(20)30)17-7-5-4-6-8-17/h9-14,17,23H,4-8,15-16H2,1-3H3/t23-,29-/m0/s1
• InChIKey: UOQYXUKVOHASRX-IADCTJSHSA-N
• XLogP: 5.81
• TPSA: 66.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.57
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of dimethyl (8S,10R)-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,15-dicarboxylate?

The IUPAC name of dimethyl (8S,10R)-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,15-dicarboxylate (CID 24739416) is dimethyl (8S,10R)-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,15-dicarboxylate.

What is the SMILES notation for dimethyl (8S,10R)-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,15-dicarboxylate?

The canonical SMILES for dimethyl (8S,10R)-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,15-dicarboxylate is COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@@]1(C(=O)OC)C[C@H]1c1cc(OC)ccc1-3.

What is the InChIKey of dimethyl (8S,10R)-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,15-dicarboxylate?

The InChIKey is UOQYXUKVOHASRX-IADCTJSHSA-N. The full InChI is InChI=1S/C29H31NO5/c1-33-19-10-12-20-22(14-19)23-15-29(23,28(32)35-3)16-30-24-13-18(27(31)34-2)9-11-21(24)25(26(20)30)17-7-5-4-6-8-17/h9-14,17,23H,4-8,15-16H2,1-3H3/t23-,29-/m0/s1.

What are the key properties of dimethyl (8S,10R)-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,15-dicarboxylate?

dimethyl (8S,10R)-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,15-dicarboxylate has a molecular weight of 473.57 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (8S,10R)-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,15-dicarboxylate is sourced from PubChem (CID 24739416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).