bis(carbon dioxide);dimethyl 3-[(1-benzhydrylpiperidin-4-yl)methyl]-2-methylpentanedioate;dimethyl 2-methyl-3-(piperidin-4-ylmethyl)pentanedioate;methane

C44H64N2O12 — CID 159819950

IUPACbis(carbon dioxide);dimethyl 3-[(1-benzhydrylpiperidin-4-yl)methyl]-2-methylpentanedioate;dimethyl 2-methyl-3-(piperidin-4-ylmethyl)pentanedioate;methane
SMILESC.COC(=O)CC(CC1CCN(C(c2ccccc2)c2ccccc2)CC1)C(C)C(=O)OC.COC(=O)CC(CC1CCNCC1)C(C)C(=O)OC.O=C=O.O=C=O
InChIInChI=1S/C27H35NO4.C14H25NO4.2CO2.CH4/c1-20(27(30)32-3)24(19-25(29)31-2)18-21-14-16-28(17-15-21)26(22-10-6-4-7-11-22)23-12-8-5-9-13-23;1-10(14(17)19-3)12(9-13(16)18-2)8-11-4-6-15-7-5-11;2*2-1-3;/h4-13,20-21,24,26H,14-19H2,1-3H3;10-12,15H,4-9H2,1-3H3;;;1H4
InChIKeyNMCJDQFQDGAWFD-UHFFFAOYSA-N
MW813.00 g/mol
LogP5.70
Rot. Bonds15

About bis(carbon dioxide);dimethyl 3-[(1-benzhydrylpiperidin-4-yl)methyl]-2-methylpentanedioate;dimethyl 2-methyl-3-(piperidin-4-ylmethyl)pentanedioate;methane

bis(carbon dioxide);dimethyl 3-[(1-benzhydrylpiperidin-4-yl)methyl]-2-methylpentanedioate;dimethyl 2-methyl-3-(piperidin-4-ylmethyl)pentanedioate;methane (PubChem CID 159819950) has the molecular formula C44H64N2O12 and a molecular weight of 813.00 g/mol. Its IUPAC name is bis(carbon dioxide);dimethyl 3-[(1-benzhydrylpiperidin-4-yl)methyl]-2-methylpentanedioate;dimethyl 2-methyl-3-(piperidin-4-ylmethyl)pentanedioate;methane.

Molecular Properties

Compound Namebis(carbon dioxide);dimethyl 3-[(1-benzhydrylpiperidin-4-yl)methyl]-2-methylpentanedioate;dimethyl 2-methyl-3-(piperidin-4-ylmethyl)pentanedioate;methane
PubChem CID159819950
Molecular FormulaC44H64N2O12
Molecular Weight813.00 g/mol
Exact Mass812.45
IUPAC Namebis(carbon dioxide);dimethyl 3-[(1-benzhydrylpiperidin-4-yl)methyl]-2-methylpentanedioate;dimethyl 2-methyl-3-(piperidin-4-ylmethyl)pentanedioate;methane
SMILESC.COC(=O)CC(CC1CCN(C(c2ccccc2)c2ccccc2)CC1)C(C)C(=O)OC.COC(=O)CC(CC1CCNCC1)C(C)C(=O)OC.O=C=O.O=C=O
InChIInChI=1S/C27H35NO4.C14H25NO4.2CO2.CH4/c1-20(27(30)32-3)24(19-25(29)31-2)18-21-14-16-28(17-15-21)26(22-10-6-4-7-11-22)23-12-8-5-9-13-23;1-10(14(17)19-3)12(9-13(16)18-2)8-11-4-6-15-7-5-11;2*2-1-3;/h4-13,20-21,24,26H,14-19H2,1-3H3;10-12,15H,4-9H2,1-3H3;;;1H4
InChIKeyNMCJDQFQDGAWFD-UHFFFAOYSA-N
XLogP5.70
TPSA188.75 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.00
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

trimethyl 2-[(1-benzhydrylpiperidin-4-yl)methyl]propane-1,1,3-tricarboxylate
CID 156533867
methyl 2-phenyl-2-(4-piperidin-4-ylpiperidin-1-yl)acetate
CID 146045375
methyl 2-methyl-3-phenyl-3-(3-piperidin-4-ylbutanoylamino)propanoate
CID 119818562
methyl 2-methyl-3-phenyl-3-(piperidine-4-carbonylamino)propanoate
CID 119343555
N,N-dimethyl-1-phenyl-2-piperidin-4-ylethanamine
CID 116906872
methyl (3R)-3-cyclopropyl-2-methyl-3-phenylpropanoate
CID 146351173
1-benzhydrylpiperidin-4-amine;cyclobutane
CID 18425735
N-[1-(1-phenylethyl)piperidin-4-yl]-3-piperidin-4-ylbutanamide
CID 119879223
methyl 4-[1-(2-amino-2-oxo-1-phenylethyl)piperidin-4-yl]butanoate
CID 175254231
1-[(S)-(4-methoxyphenyl)-phenylmethyl]piperazine
CID 7047760
molecular hydrogen;1-[(1S)-1-phenylethyl]pyrrolidine-3-carbaldehyde;[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methanol;[(3R)-pyrrolidin-3-yl]methanol
CID 159542659
methyl 2-(3-chlorophenyl)-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]acetate
CID 120850183

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);dimethyl 3-[(1-benzhydrylpiperidin-4-yl)methyl]-2-methylpentanedioate;dimethyl 2-methyl-3-(piperidin-4-ylmethyl)pentanedioate;methane?
The IUPAC name of bis(carbon dioxide);dimethyl 3-[(1-benzhydrylpiperidin-4-yl)methyl]-2-methylpentanedioate;dimethyl 2-methyl-3-(piperidin-4-ylmethyl)pentanedioate;methane (CID 159819950) is bis(carbon dioxide);dimethyl 3-[(1-benzhydrylpiperidin-4-yl)methyl]-2-methylpentanedioate;dimethyl 2-methyl-3-(piperidin-4-ylmethyl)pentanedioate;methane.
What is the SMILES notation for bis(carbon dioxide);dimethyl 3-[(1-benzhydrylpiperidin-4-yl)methyl]-2-methylpentanedioate;dimethyl 2-methyl-3-(piperidin-4-ylmethyl)pentanedioate;methane?
The canonical SMILES for bis(carbon dioxide);dimethyl 3-[(1-benzhydrylpiperidin-4-yl)methyl]-2-methylpentanedioate;dimethyl 2-methyl-3-(piperidin-4-ylmethyl)pentanedioate;methane is C.COC(=O)CC(CC1CCN(C(c2ccccc2)c2ccccc2)CC1)C(C)C(=O)OC.COC(=O)CC(CC1CCNCC1)C(C)C(=O)OC.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);dimethyl 3-[(1-benzhydrylpiperidin-4-yl)methyl]-2-methylpentanedioate;dimethyl 2-methyl-3-(piperidin-4-ylmethyl)pentanedioate;methane?
The InChIKey is NMCJDQFQDGAWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO4.C14H25NO4.2CO2.CH4/c1-20(27(30)32-3)24(19-25(29)31-2)18-21-14-16-28(17-15-21)26(22-10-6-4-7-11-22)23-12-8-5-9-13-23;1-10(14(17)19-3)12(9-13(16)18-2)8-11-4-6-15-7-5-11;2*2-1-3;/h4-13,20-21,24,26H,14-19H2,1-3H3;10-12,15H,4-9H2,1-3H3;;;1H4.
What are the key properties of bis(carbon dioxide);dimethyl 3-[(1-benzhydrylpiperidin-4-yl)methyl]-2-methylpentanedioate;dimethyl 2-methyl-3-(piperidin-4-ylmethyl)pentanedioate;methane?
bis(carbon dioxide);dimethyl 3-[(1-benzhydrylpiperidin-4-yl)methyl]-2-methylpentanedioate;dimethyl 2-methyl-3-(piperidin-4-ylmethyl)pentanedioate;methane has a molecular weight of 813.00 g/mol, XLogP of 5.70, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);dimethyl 3-[(1-benzhydrylpiperidin-4-yl)methyl]-2-methylpentanedioate;dimethyl 2-methyl-3-(piperidin-4-ylmethyl)pentanedioate;methane is sourced from PubChem (CID 159819950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).