tert-butyl 4-[4-methoxy-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-4-oxobutyl]piperidine-1-carboxylate;dichloromethane;methyl 3-[3-(methylamino)phenyl]-4-piperidin-4-ylbutanoate

C45H70Cl2N4O8 — CID 161083492

IUPACtert-butyl 4-[4-methoxy-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-4-oxobutyl]piperidine-1-carboxylate;dichloromethane;methyl 3-[3-(methylamino)phenyl]-4-piperidin-4-ylbutanoate
SMILESCNc1cccc(C(CC(=O)OC)CC2CCNCC2)c1.COC(=O)CC(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cccc(N(C)C(=O)OC(C)(C)C)c1.ClCCl
InChIInChI=1S/C27H42N2O6.C17H26N2O2.CH2Cl2/c1-26(2,3)34-24(31)28(7)22-11-9-10-20(17-22)21(18-23(30)33-8)16-19-12-14-29(15-13-19)25(32)35-27(4,5)6;1-18-16-5-3-4-14(11-16)15(12-17(20)21-2)10-13-6-8-19-9-7-13;2-1-3/h9-11,17,19,21H,12-16,18H2,1-8H3;3-5,11,13,15,18-19H,6-10,12H2,1-2H3;1H2
InChIKeyUGFCGVKNPNJZBZ-UHFFFAOYSA-N
MW865.98 g/mol
LogP9.93
Rot. Bonds12

About tert-butyl 4-[4-methoxy-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-4-oxobutyl]piperidine-1-carboxylate;dichloromethane;methyl 3-[3-(methylamino)phenyl]-4-piperidin-4-ylbutanoate

tert-butyl 4-[4-methoxy-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-4-oxobutyl]piperidine-1-carboxylate;dichloromethane;methyl 3-[3-(methylamino)phenyl]-4-piperidin-4-ylbutanoate (PubChem CID 161083492) has the molecular formula C45H70Cl2N4O8 and a molecular weight of 865.98 g/mol. Its IUPAC name is tert-butyl 4-[4-methoxy-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-4-oxobutyl]piperidine-1-carboxylate;dichloromethane;methyl 3-[3-(methylamino)phenyl]-4-piperidin-4-ylbutanoate.

Molecular Properties

Compound Nametert-butyl 4-[4-methoxy-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-4-oxobutyl]piperidine-1-carboxylate;dichloromethane;methyl 3-[3-(methylamino)phenyl]-4-piperidin-4-ylbutanoate
PubChem CID161083492
Molecular FormulaC45H70Cl2N4O8
Molecular Weight865.98 g/mol
Exact Mass864.46
IUPAC Nametert-butyl 4-[4-methoxy-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-4-oxobutyl]piperidine-1-carboxylate;dichloromethane;methyl 3-[3-(methylamino)phenyl]-4-piperidin-4-ylbutanoate
SMILESCNc1cccc(C(CC(=O)OC)CC2CCNCC2)c1.COC(=O)CC(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cccc(N(C)C(=O)OC(C)(C)C)c1.ClCCl
InChIInChI=1S/C27H42N2O6.C17H26N2O2.CH2Cl2/c1-26(2,3)34-24(31)28(7)22-11-9-10-20(17-22)21(18-23(30)33-8)16-19-12-14-29(15-13-19)25(32)35-27(4,5)6;1-18-16-5-3-4-14(11-16)15(12-17(20)21-2)10-13-6-8-19-9-7-13;2-1-3/h9-11,17,19,21H,12-16,18H2,1-8H3;3-5,11,13,15,18-19H,6-10,12H2,1-2H3;1H2
InChIKeyUGFCGVKNPNJZBZ-UHFFFAOYSA-N
XLogP9.93
TPSA135.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.98
LogP ≤ 59.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[4-methoxy-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-4-oxobutyl]piperidine-1-carboxylate;dichloromethane;methyl 3-[3-(methylamino)phenyl]-4-piperidin-4-ylbutanoate with MolForge

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Related Compounds

tert-butyl 4-[[4-[methyl(methylsulfonyl)amino]phenyl]methyl]piperidine-1-carboxylate;N-methyl-N-[4-(piperidin-4-ylmethyl)phenyl]methanesulfonamide;hydrochloride
CID 161236595
tert-butyl 4-[(2S)-2-amino-2-phenylethyl]piperidine-1-carboxylate
CID 124671052
4-O-benzyl 1-O-methyl (2R)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]butanedioate
CID 58474180
tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;N-methylpiperidin-4-amine
CID 67744598
tert-butyl 4-[2-(4-chloro-2-ethenylphenyl)butyl]piperidine-1-carboxylate
CID 142119200
tert-butyl 4-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]piperidine-1-carboxylate
CID 67861069
tert-butyl 4-[(Z)-5-methoxy-3-(6-methoxy-3-pyridinyl)-5-oxopent-3-enyl]piperidine-1-carboxylate;tert-butyl 4-[5-methoxy-3-(6-methoxy-3-pyridinyl)-5-oxopentyl]piperidine-1-carboxylate;5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoic acid;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoate;methyl 3-(6-methoxy-3-pyridinyl)-5-piperidin-4-ylpentanoate;dihydrochloride
CID 162155721
tert-butyl 4-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063031
tert-butyl 4-[[3-(hydroxymethyl)anilino]methyl]piperidine-1-carboxylate
CID 103730152
tert-butyl 4-[3-(methylamino)benzoyl]piperazine-1-carboxylate
CID 166845071
tert-butyl 4-[(2R)-2-hydroxypropyl]piperidine-1-carboxylate
CID 70116186
tert-butyl 4-[(2S)-2-amino-2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 124926592

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-methoxy-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-4-oxobutyl]piperidine-1-carboxylate;dichloromethane;methyl 3-[3-(methylamino)phenyl]-4-piperidin-4-ylbutanoate?
The IUPAC name of tert-butyl 4-[4-methoxy-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-4-oxobutyl]piperidine-1-carboxylate;dichloromethane;methyl 3-[3-(methylamino)phenyl]-4-piperidin-4-ylbutanoate (CID 161083492) is tert-butyl 4-[4-methoxy-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-4-oxobutyl]piperidine-1-carboxylate;dichloromethane;methyl 3-[3-(methylamino)phenyl]-4-piperidin-4-ylbutanoate.
What is the SMILES notation for tert-butyl 4-[4-methoxy-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-4-oxobutyl]piperidine-1-carboxylate;dichloromethane;methyl 3-[3-(methylamino)phenyl]-4-piperidin-4-ylbutanoate?
The canonical SMILES for tert-butyl 4-[4-methoxy-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-4-oxobutyl]piperidine-1-carboxylate;dichloromethane;methyl 3-[3-(methylamino)phenyl]-4-piperidin-4-ylbutanoate is CNc1cccc(C(CC(=O)OC)CC2CCNCC2)c1.COC(=O)CC(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cccc(N(C)C(=O)OC(C)(C)C)c1.ClCCl.
What is the InChIKey of tert-butyl 4-[4-methoxy-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-4-oxobutyl]piperidine-1-carboxylate;dichloromethane;methyl 3-[3-(methylamino)phenyl]-4-piperidin-4-ylbutanoate?
The InChIKey is UGFCGVKNPNJZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O6.C17H26N2O2.CH2Cl2/c1-26(2,3)34-24(31)28(7)22-11-9-10-20(17-22)21(18-23(30)33-8)16-19-12-14-29(15-13-19)25(32)35-27(4,5)6;1-18-16-5-3-4-14(11-16)15(12-17(20)21-2)10-13-6-8-19-9-7-13;2-1-3/h9-11,17,19,21H,12-16,18H2,1-8H3;3-5,11,13,15,18-19H,6-10,12H2,1-2H3;1H2.
What are the key properties of tert-butyl 4-[4-methoxy-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-4-oxobutyl]piperidine-1-carboxylate;dichloromethane;methyl 3-[3-(methylamino)phenyl]-4-piperidin-4-ylbutanoate?
tert-butyl 4-[4-methoxy-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-4-oxobutyl]piperidine-1-carboxylate;dichloromethane;methyl 3-[3-(methylamino)phenyl]-4-piperidin-4-ylbutanoate has a molecular weight of 865.98 g/mol, XLogP of 9.93, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-methoxy-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-4-oxobutyl]piperidine-1-carboxylate;dichloromethane;methyl 3-[3-(methylamino)phenyl]-4-piperidin-4-ylbutanoate is sourced from PubChem (CID 161083492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).