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

C34H40N2O3 — CID 118367672

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

methyl 2-[3-[cyclohexanecarbonyl-[(R)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclobutane-1-carboxylate (PubChem CID 118367672) has the molecular formula C34H40N2O3 and a molecular weight of 525.71 g/mol. Its IUPAC name is methyl 2-[3-[cyclohexanecarbonyl-[(R)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[3-[cyclohexanecarbonyl-[(R)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclobutane-1-carboxylate
• PubChem CID: 118367672
• Molecular Formula: C34H40N2O3
• Molecular Weight: 525.71 g/mol
• Exact Mass: 525.31
• IUPAC Name: methyl 2-[3-[cyclohexanecarbonyl-[(R)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclobutane-1-carboxylate
• SMILES: [2H][C@H](c1ccc(-c2ccc(N(C)C)cc2)cc1)N(C(=O)C1CCCCC1)c1cccc(C2CCC2C(=O)OC)c1
• InChI: InChI=1S/C34H40N2O3/c1-35(2)29-18-16-26(17-19-29)25-14-12-24(13-15-25)23-36(33(37)27-8-5-4-6-9-27)30-11-7-10-28(22-30)31-20-21-32(31)34(38)39-3/h7,10-19,22,27,31-32H,4-6,8-9,20-21,23H2,1-3H3/i23D/t23-,31?,32?/m1/s1
• InChIKey: KNZRTPMBDUQLOB-GCKVODFNSA-N
• XLogP: 7.20
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.71
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of methyl 2-[3-[cyclohexanecarbonyl-[(R)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclobutane-1-carboxylate (CID 118367672) is methyl 2-[3-[cyclohexanecarbonyl-[(R)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclobutane-1-carboxylate.

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

The canonical SMILES for methyl 2-[3-[cyclohexanecarbonyl-[(R)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclobutane-1-carboxylate is [2H][C@H](c1ccc(-c2ccc(N(C)C)cc2)cc1)N(C(=O)C1CCCCC1)c1cccc(C2CCC2C(=O)OC)c1.

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

The InChIKey is KNZRTPMBDUQLOB-GCKVODFNSA-N. The full InChI is InChI=1S/C34H40N2O3/c1-35(2)29-18-16-26(17-19-29)25-14-12-24(13-15-25)23-36(33(37)27-8-5-4-6-9-27)30-11-7-10-28(22-30)31-20-21-32(31)34(38)39-3/h7,10-19,22,27,31-32H,4-6,8-9,20-21,23H2,1-3H3/i23D/t23-,31?,32?/m1/s1.

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

methyl 2-[3-[cyclohexanecarbonyl-[(R)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclobutane-1-carboxylate has a molecular weight of 525.71 g/mol, XLogP of 7.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[cyclohexanecarbonyl-[(R)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 118367672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).