3-(dimethylamino)propyl 1-methylpiperidine-4-carboxylate;[(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane

C46H69N7O8 — CID 160818133

About 3-(dimethylamino)propyl 1-methylpiperidine-4-carboxylate;[(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane

3-(dimethylamino)propyl 1-methylpiperidine-4-carboxylate;[(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane (PubChem CID 160818133) has the molecular formula C46H69N7O8 and a molecular weight of 848.10 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 1-methylpiperidine-4-carboxylate;[(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane.

Molecular Properties

• Compound Name: 3-(dimethylamino)propyl 1-methylpiperidine-4-carboxylate;[(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane
• PubChem CID: 160818133
• Molecular Formula: C46H69N7O8
• Molecular Weight: 848.10 g/mol
• Exact Mass: 847.52
• IUPAC Name: 3-(dimethylamino)propyl 1-methylpiperidine-4-carboxylate;[(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane
• SMILES: C.CN(C)CCCOC(=O)C1CCN(C)CC1.Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C)CC2)cc2oc(=O)n(C)c12
• InChI: InChI=1S/C33H41N5O6.C12H24N2O2.CH4/c1-21-8-13-36(14-9-21)30(39)28(20-23-18-22(2)29-27(19-23)43-32(41)35(29)3)44-33(42)37-15-11-25(12-16-37)38-17-10-24-6-4-5-7-26(24)34-31(38)40;1-13(2)7-4-10-16-12(15)11-5-8-14(3)9-6-11;/h4-7,18-19,21,25,28H,8-17,20H2,1-3H3,(H,34,40);11H,4-10H2,1-3H3;1H4/t28-;;/m1../s1
• InChIKey: SFEHJEYSXXLIEZ-QDSLRZTOSA-N
• XLogP: 5.76
• TPSA: 150.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.10
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl 1-methylpiperidine-4-carboxylate;[(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane?

The IUPAC name of 3-(dimethylamino)propyl 1-methylpiperidine-4-carboxylate;[(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane (CID 160818133) is 3-(dimethylamino)propyl 1-methylpiperidine-4-carboxylate;[(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane.

What is the SMILES notation for 3-(dimethylamino)propyl 1-methylpiperidine-4-carboxylate;[(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane?

The canonical SMILES for 3-(dimethylamino)propyl 1-methylpiperidine-4-carboxylate;[(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane is C.CN(C)CCCOC(=O)C1CCN(C)CC1.Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C)CC2)cc2oc(=O)n(C)c12.

What is the InChIKey of 3-(dimethylamino)propyl 1-methylpiperidine-4-carboxylate;[(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane?

The InChIKey is SFEHJEYSXXLIEZ-QDSLRZTOSA-N. The full InChI is InChI=1S/C33H41N5O6.C12H24N2O2.CH4/c1-21-8-13-36(14-9-21)30(39)28(20-23-18-22(2)29-27(19-23)43-32(41)35(29)3)44-33(42)37-15-11-25(12-16-37)38-17-10-24-6-4-5-7-26(24)34-31(38)40;1-13(2)7-4-10-16-12(15)11-5-8-14(3)9-6-11;/h4-7,18-19,21,25,28H,8-17,20H2,1-3H3,(H,34,40);11H,4-10H2,1-3H3;1H4/t28-;;/m1../s1.

What are the key properties of 3-(dimethylamino)propyl 1-methylpiperidine-4-carboxylate;[(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane?

3-(dimethylamino)propyl 1-methylpiperidine-4-carboxylate;[(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane has a molecular weight of 848.10 g/mol, XLogP of 5.76, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dimethylamino)propyl 1-methylpiperidine-4-carboxylate;[(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane is sourced from PubChem (CID 160818133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).