methyl (8S,10R)-19-cyclohexyl-6-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-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

C35H41N3O4 — CID 25018830

About methyl (8S,10R)-19-cyclohexyl-6-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-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

methyl (8S,10R)-19-cyclohexyl-6-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-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 25018830) has the molecular formula C35H41N3O4 and a molecular weight of 567.73 g/mol. Its IUPAC name is methyl (8S,10R)-19-cyclohexyl-6-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-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: methyl (8S,10R)-19-cyclohexyl-6-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-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: 25018830
• Molecular Formula: C35H41N3O4
• Molecular Weight: 567.73 g/mol
• Exact Mass: 567.31
• IUPAC Name: methyl (8S,10R)-19-cyclohexyl-6-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-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: COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@@]1(C(=O)N2C4CCC2CN(C)C4)C[C@H]1c1c(OC)cccc1-3
• InChI: InChI=1S/C35H41N3O4/c1-36-18-23-13-14-24(19-36)38(23)34(40)35-17-27(35)31-26(10-7-11-29(31)41-2)32-30(21-8-5-4-6-9-21)25-15-12-22(33(39)42-3)16-28(25)37(32)20-35/h7,10-12,15-16,21,23-24,27H,4-6,8-9,13-14,17-20H2,1-3H3/t23?,24?,27-,35-/m0/s1
• InChIKey: AAGXLKNGVSUMIG-WOYOUCMSSA-N
• XLogP: 5.94
• TPSA: 64.01 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.73
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (8S,10R)-19-cyclohexyl-6-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-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 methyl (8S,10R)-19-cyclohexyl-6-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-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 25018830) is methyl (8S,10R)-19-cyclohexyl-6-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-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 methyl (8S,10R)-19-cyclohexyl-6-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-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 methyl (8S,10R)-19-cyclohexyl-6-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-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 COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@@]1(C(=O)N2C4CCC2CN(C)C4)C[C@H]1c1c(OC)cccc1-3.

What is the InChIKey of methyl (8S,10R)-19-cyclohexyl-6-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-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 AAGXLKNGVSUMIG-WOYOUCMSSA-N. The full InChI is InChI=1S/C35H41N3O4/c1-36-18-23-13-14-24(19-36)38(23)34(40)35-17-27(35)31-26(10-7-11-29(31)41-2)32-30(21-8-5-4-6-9-21)25-15-12-22(33(39)42-3)16-28(25)37(32)20-35/h7,10-12,15-16,21,23-24,27H,4-6,8-9,13-14,17-20H2,1-3H3/t23?,24?,27-,35-/m0/s1.

What are the key properties of methyl (8S,10R)-19-cyclohexyl-6-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-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?

methyl (8S,10R)-19-cyclohexyl-6-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-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 567.73 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (8S,10R)-19-cyclohexyl-6-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-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 25018830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).