methyl (1R)-2-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopropane-1-carboxylate

C33H38N2O3 — CID 118367969

About methyl (1R)-2-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopropane-1-carboxylate

methyl (1R)-2-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopropane-1-carboxylate (PubChem CID 118367969) has the molecular formula C33H38N2O3 and a molecular weight of 511.68 g/mol. Its IUPAC name is methyl (1R)-2-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: methyl (1R)-2-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 118367969
• Molecular Formula: C33H38N2O3
• Molecular Weight: 511.68 g/mol
• Exact Mass: 511.29
• IUPAC Name: methyl (1R)-2-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopropane-1-carboxylate
• SMILES: [2H]C(c1ccc(-c2ccc(N(C)C)cc2)cc1)N(C(=O)C1CCCCC1)c1cccc(C2C[C@H]2C(=O)OC)c1
• InChI: InChI=1S/C33H38N2O3/c1-34(2)28-18-16-25(17-19-28)24-14-12-23(13-15-24)22-35(32(36)26-8-5-4-6-9-26)29-11-7-10-27(20-29)30-21-31(30)33(37)38-3/h7,10-20,26,30-31H,4-6,8-9,21-22H2,1-3H3/t30?,31-/m1/s1/i22D/t22?,30?,31-
• InChIKey: XOOYWUYWDOYMNF-JVDZACOZSA-N
• XLogP: 6.81
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.68
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl (1R)-2-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopropane-1-carboxylate?

The IUPAC name of methyl (1R)-2-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopropane-1-carboxylate (CID 118367969) is methyl (1R)-2-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopropane-1-carboxylate.

What is the SMILES notation for methyl (1R)-2-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopropane-1-carboxylate?

The canonical SMILES for methyl (1R)-2-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopropane-1-carboxylate is [2H]C(c1ccc(-c2ccc(N(C)C)cc2)cc1)N(C(=O)C1CCCCC1)c1cccc(C2C[C@H]2C(=O)OC)c1.

What is the InChIKey of methyl (1R)-2-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopropane-1-carboxylate?

The InChIKey is XOOYWUYWDOYMNF-JVDZACOZSA-N. The full InChI is InChI=1S/C33H38N2O3/c1-34(2)28-18-16-25(17-19-28)24-14-12-23(13-15-24)22-35(32(36)26-8-5-4-6-9-26)29-11-7-10-27(20-29)30-21-31(30)33(37)38-3/h7,10-20,26,30-31H,4-6,8-9,21-22H2,1-3H3/t30?,31-/m1/s1/i22D/t22?,30?,31-.

What are the key properties of methyl (1R)-2-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopropane-1-carboxylate?

methyl (1R)-2-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopropane-1-carboxylate has a molecular weight of 511.68 g/mol, XLogP of 6.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R)-2-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 118367969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).