methyl 5-[3-(dimethylamino)prop-1-ynyl]-3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-methylbenzoate

C27H41N3O4 — CID 90150848

About methyl 5-[3-(dimethylamino)prop-1-ynyl]-3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-methylbenzoate

methyl 5-[3-(dimethylamino)prop-1-ynyl]-3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-methylbenzoate (PubChem CID 90150848) has the molecular formula C27H41N3O4 and a molecular weight of 471.64 g/mol. Its IUPAC name is methyl 5-[3-(dimethylamino)prop-1-ynyl]-3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-methylbenzoate.

Molecular Properties

• Compound Name: methyl 5-[3-(dimethylamino)prop-1-ynyl]-3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-methylbenzoate
• PubChem CID: 90150848
• Molecular Formula: C27H41N3O4
• Molecular Weight: 471.64 g/mol
• Exact Mass: 471.31
• IUPAC Name: methyl 5-[3-(dimethylamino)prop-1-ynyl]-3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-methylbenzoate
• SMILES: CCN(c1cc(C#CCN(C)C)cc(C(=O)OC)c1C)C1CCC(NC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C27H41N3O4/c1-9-30(22-14-12-21(13-15-22)28-26(32)34-27(3,4)5)24-18-20(11-10-16-29(6)7)17-23(19(24)2)25(31)33-8/h17-18,21-22H,9,12-16H2,1-8H3,(H,28,32)
• InChIKey: WAHQZFMCRRSROV-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.64
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-(dimethylamino)prop-1-ynyl]-3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-methylbenzoate?

The IUPAC name of methyl 5-[3-(dimethylamino)prop-1-ynyl]-3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-methylbenzoate (CID 90150848) is methyl 5-[3-(dimethylamino)prop-1-ynyl]-3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-methylbenzoate.

What is the SMILES notation for methyl 5-[3-(dimethylamino)prop-1-ynyl]-3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-methylbenzoate?

The canonical SMILES for methyl 5-[3-(dimethylamino)prop-1-ynyl]-3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-methylbenzoate is CCN(c1cc(C#CCN(C)C)cc(C(=O)OC)c1C)C1CCC(NC(=O)OC(C)(C)C)CC1.

What is the InChIKey of methyl 5-[3-(dimethylamino)prop-1-ynyl]-3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-methylbenzoate?

The InChIKey is WAHQZFMCRRSROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O4/c1-9-30(22-14-12-21(13-15-22)28-26(32)34-27(3,4)5)24-18-20(11-10-16-29(6)7)17-23(19(24)2)25(31)33-8/h17-18,21-22H,9,12-16H2,1-8H3,(H,28,32).

What are the key properties of methyl 5-[3-(dimethylamino)prop-1-ynyl]-3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-methylbenzoate?

methyl 5-[3-(dimethylamino)prop-1-ynyl]-3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-methylbenzoate has a molecular weight of 471.64 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[3-(dimethylamino)prop-1-ynyl]-3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-methylbenzoate is sourced from PubChem (CID 90150848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).