[1-[2-[7-[4-[4-[(2-methoxyacetyl)-methylamino]butyl-methylcarbamoyl]phenyl]heptanoyl-methylamino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate

C45H62N4O6 — CID 159239128

IUPAC[1-[2-[7-[4-[4-[(2-methoxyacetyl)-methylamino]butyl-methylcarbamoyl]phenyl]heptanoyl-methylamino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate
SMILESCOCC(=O)N(C)CCCCN(C)C(=O)c1ccc(CCCCCCC(=O)N(C)CCN2CCC(OC(=O)Cc3ccccc3-c3ccccc3)CC2)cc1
InChIInChI=1S/C45H62N4O6/c1-46(43(51)35-54-4)28-14-15-29-48(3)45(53)38-24-22-36(23-25-38)16-8-5-6-11-21-42(50)47(2)32-33-49-30-26-40(27-31-49)55-44(52)34-39-19-12-13-20-41(39)37-17-9-7-10-18-37/h7,9-10,12-13,17-20,22-25,40H,5-6,8,11,14-16,21,26-35H2,1-4H3
InChIKeyDFCMMSZMQYNLLV-UHFFFAOYSA-N
MW755.01 g/mol
LogP6.51
Rot. Bonds22

About [1-[2-[7-[4-[4-[(2-methoxyacetyl)-methylamino]butyl-methylcarbamoyl]phenyl]heptanoyl-methylamino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate

[1-[2-[7-[4-[4-[(2-methoxyacetyl)-methylamino]butyl-methylcarbamoyl]phenyl]heptanoyl-methylamino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate (PubChem CID 159239128) has the molecular formula C45H62N4O6 and a molecular weight of 755.01 g/mol. Its IUPAC name is [1-[2-[7-[4-[4-[(2-methoxyacetyl)-methylamino]butyl-methylcarbamoyl]phenyl]heptanoyl-methylamino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate.

Molecular Properties

Compound Name[1-[2-[7-[4-[4-[(2-methoxyacetyl)-methylamino]butyl-methylcarbamoyl]phenyl]heptanoyl-methylamino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate
PubChem CID159239128
Molecular FormulaC45H62N4O6
Molecular Weight755.01 g/mol
Exact Mass754.47
IUPAC Name[1-[2-[7-[4-[4-[(2-methoxyacetyl)-methylamino]butyl-methylcarbamoyl]phenyl]heptanoyl-methylamino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate
SMILESCOCC(=O)N(C)CCCCN(C)C(=O)c1ccc(CCCCCCC(=O)N(C)CCN2CCC(OC(=O)Cc3ccccc3-c3ccccc3)CC2)cc1
InChIInChI=1S/C45H62N4O6/c1-46(43(51)35-54-4)28-14-15-29-48(3)45(53)38-24-22-36(23-25-38)16-8-5-6-11-21-42(50)47(2)32-33-49-30-26-40(27-31-49)55-44(52)34-39-19-12-13-20-41(39)37-17-9-7-10-18-37/h7,9-10,12-13,17-20,22-25,40H,5-6,8,11,14-16,21,26-35H2,1-4H3
InChIKeyDFCMMSZMQYNLLV-UHFFFAOYSA-N
XLogP6.51
TPSA99.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.01
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-[methyl-[2-[4-[2-(2-phenylphenyl)acetyl]oxypiperidin-1-yl]ethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylic acid
CID 58201590
[1-[2-[methyl-[6-[N-methyl-4-[2-[methyl-[3-[methyl(propanoyl)amino]propyl]amino]-2-oxoethyl]anilino]hexanoyl]amino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate
CID 161033179
[1-[2-[benzyl(methyl)amino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate
CID 58514272
[1-[2-[6-[benzyl-[[4-[methyl(propyl)carbamoyl]phenyl]methyl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66803770
[1-[2-[6-[4-[5-[(2-methoxyacetyl)-methylamino]-2-oxopentyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 158370487
(1-butylpiperidin-4-yl) 2-(2-phenylphenyl)acetate
CID 59600654
ethane;[1-(4-oxopentyl)piperidin-4-yl] 2-(2-phenylphenyl)acetate
CID 160928471
[1-[2-[[4-[[(2-methoxyphenyl)methylamino]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 11997494
4-[[[4-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]carbamoyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 66671694
[1-[2-[6-aminohexanoyl(methyl)amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;dihydrochloride
CID 66671725
[1-[2-[6-[benzyl-[[4-[methyl(propyl)carbamoyl]phenyl]methyl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate;2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-N-ethyl-N-methylacetamide
CID 159940234
[1-[2-[[4-[(4-ethylpiperazin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 15984903

Frequently Asked Questions

What is the IUPAC name of [1-[2-[7-[4-[4-[(2-methoxyacetyl)-methylamino]butyl-methylcarbamoyl]phenyl]heptanoyl-methylamino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate?
The IUPAC name of [1-[2-[7-[4-[4-[(2-methoxyacetyl)-methylamino]butyl-methylcarbamoyl]phenyl]heptanoyl-methylamino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate (CID 159239128) is [1-[2-[7-[4-[4-[(2-methoxyacetyl)-methylamino]butyl-methylcarbamoyl]phenyl]heptanoyl-methylamino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate.
What is the SMILES notation for [1-[2-[7-[4-[4-[(2-methoxyacetyl)-methylamino]butyl-methylcarbamoyl]phenyl]heptanoyl-methylamino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate?
The canonical SMILES for [1-[2-[7-[4-[4-[(2-methoxyacetyl)-methylamino]butyl-methylcarbamoyl]phenyl]heptanoyl-methylamino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate is COCC(=O)N(C)CCCCN(C)C(=O)c1ccc(CCCCCCC(=O)N(C)CCN2CCC(OC(=O)Cc3ccccc3-c3ccccc3)CC2)cc1.
What is the InChIKey of [1-[2-[7-[4-[4-[(2-methoxyacetyl)-methylamino]butyl-methylcarbamoyl]phenyl]heptanoyl-methylamino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate?
The InChIKey is DFCMMSZMQYNLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H62N4O6/c1-46(43(51)35-54-4)28-14-15-29-48(3)45(53)38-24-22-36(23-25-38)16-8-5-6-11-21-42(50)47(2)32-33-49-30-26-40(27-31-49)55-44(52)34-39-19-12-13-20-41(39)37-17-9-7-10-18-37/h7,9-10,12-13,17-20,22-25,40H,5-6,8,11,14-16,21,26-35H2,1-4H3.
What are the key properties of [1-[2-[7-[4-[4-[(2-methoxyacetyl)-methylamino]butyl-methylcarbamoyl]phenyl]heptanoyl-methylamino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate?
[1-[2-[7-[4-[4-[(2-methoxyacetyl)-methylamino]butyl-methylcarbamoyl]phenyl]heptanoyl-methylamino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate has a molecular weight of 755.01 g/mol, XLogP of 6.51, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[7-[4-[4-[(2-methoxyacetyl)-methylamino]butyl-methylcarbamoyl]phenyl]heptanoyl-methylamino]ethyl]piperidin-4-yl] 2-(2-phenylphenyl)acetate is sourced from PubChem (CID 159239128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).