2-(dimethylamino)ethyl 3-(4-methylpiperidin-1-yl)propanoate;[(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

C47H71N7O8 — CID 159041364

About 2-(dimethylamino)ethyl 3-(4-methylpiperidin-1-yl)propanoate;[(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

2-(dimethylamino)ethyl 3-(4-methylpiperidin-1-yl)propanoate;[(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 159041364) has the molecular formula C47H71N7O8 and a molecular weight of 862.13 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 3-(4-methylpiperidin-1-yl)propanoate;[(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: 2-(dimethylamino)ethyl 3-(4-methylpiperidin-1-yl)propanoate;[(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: 159041364
• Molecular Formula: C47H71N7O8
• Molecular Weight: 862.13 g/mol
• Exact Mass: 861.54
• IUPAC Name: 2-(dimethylamino)ethyl 3-(4-methylpiperidin-1-yl)propanoate;[(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.CC1CCN(CCC(=O)OCCN(C)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.C13H26N2O2.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;1-12-4-7-15(8-5-12)9-6-13(16)17-11-10-14(2)3;/h4-7,18-19,21,25,28H,8-17,20H2,1-3H3,(H,34,40);12H,4-11H2,1-3H3;1H4/t28-;;/m1../s1
• InChIKey: JWCFYWPYFMCMJA-QDSLRZTOSA-N
• XLogP: 6.15
• TPSA: 150.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.13
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 3-(4-methylpiperidin-1-yl)propanoate;[(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 2-(dimethylamino)ethyl 3-(4-methylpiperidin-1-yl)propanoate;[(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 159041364) is 2-(dimethylamino)ethyl 3-(4-methylpiperidin-1-yl)propanoate;[(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 2-(dimethylamino)ethyl 3-(4-methylpiperidin-1-yl)propanoate;[(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 2-(dimethylamino)ethyl 3-(4-methylpiperidin-1-yl)propanoate;[(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.CC1CCN(CCC(=O)OCCN(C)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 2-(dimethylamino)ethyl 3-(4-methylpiperidin-1-yl)propanoate;[(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 JWCFYWPYFMCMJA-QDSLRZTOSA-N. The full InChI is InChI=1S/C33H41N5O6.C13H26N2O2.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;1-12-4-7-15(8-5-12)9-6-13(16)17-11-10-14(2)3;/h4-7,18-19,21,25,28H,8-17,20H2,1-3H3,(H,34,40);12H,4-11H2,1-3H3;1H4/t28-;;/m1../s1.

What are the key properties of 2-(dimethylamino)ethyl 3-(4-methylpiperidin-1-yl)propanoate;[(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?

2-(dimethylamino)ethyl 3-(4-methylpiperidin-1-yl)propanoate;[(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 862.13 g/mol, XLogP of 6.15, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)ethyl 3-(4-methylpiperidin-1-yl)propanoate;[(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 159041364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).