acetaldehyde;acetic acid;3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide;hydrate

C35H44Cl2N4O6 — CID 162015798

IUPACacetaldehyde;acetic acid;3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide;hydrate
SMILESCC(=O)O.CC=O.CN(C[C@@H](CCN1CC(N2CCC(O)CC2)C1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12.O
InChIInChI=1S/C31H34Cl2N4O2.C2H4O2.C2H4O.H2O/c1-35(31(39)28-15-21(17-34)14-23-4-2-3-5-27(23)28)18-24(22-6-7-29(32)30(33)16-22)8-11-36-19-25(20-36)37-12-9-26(38)10-13-37;1-2(3)4;1-2-3;/h2-7,14-16,24-26,38H,8-13,18-20H2,1H3;1H3,(H,3,4);2H,1H3;1H2/t24-;;;/m1.../s1
InChIKeyVKWQYPLJQOJKKM-DYDNMMRMSA-N
MW687.67 g/mol
LogP4.88
Rot. Bonds8

About acetaldehyde;acetic acid;3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide;hydrate

acetaldehyde;acetic acid;3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide;hydrate (PubChem CID 162015798) has the molecular formula C35H44Cl2N4O6 and a molecular weight of 687.67 g/mol. Its IUPAC name is acetaldehyde;acetic acid;3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide;hydrate.

Molecular Properties

Compound Nameacetaldehyde;acetic acid;3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide;hydrate
PubChem CID162015798
Molecular FormulaC35H44Cl2N4O6
Molecular Weight687.67 g/mol
Exact Mass686.26
IUPAC Nameacetaldehyde;acetic acid;3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide;hydrate
SMILESCC(=O)O.CC=O.CN(C[C@@H](CCN1CC(N2CCC(O)CC2)C1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12.O
InChIInChI=1S/C31H34Cl2N4O2.C2H4O2.C2H4O.H2O/c1-35(31(39)28-15-21(17-34)14-23-4-2-3-5-27(23)28)18-24(22-6-7-29(32)30(33)16-22)8-11-36-19-25(20-36)37-12-9-26(38)10-13-37;1-2(3)4;1-2-3;/h2-7,14-16,24-26,38H,8-13,18-20H2,1H3;1H3,(H,3,4);2H,1H3;1H2/t24-;;;/m1.../s1
InChIKeyVKWQYPLJQOJKKM-DYDNMMRMSA-N
XLogP4.88
TPSA156.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.67
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;acetic acid;3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide;hydrate?
The IUPAC name of acetaldehyde;acetic acid;3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide;hydrate (CID 162015798) is acetaldehyde;acetic acid;3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide;hydrate.
What is the SMILES notation for acetaldehyde;acetic acid;3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide;hydrate?
The canonical SMILES for acetaldehyde;acetic acid;3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide;hydrate is CC(=O)O.CC=O.CN(C[C@@H](CCN1CC(N2CCC(O)CC2)C1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12.O.
What is the InChIKey of acetaldehyde;acetic acid;3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide;hydrate?
The InChIKey is VKWQYPLJQOJKKM-DYDNMMRMSA-N. The full InChI is InChI=1S/C31H34Cl2N4O2.C2H4O2.C2H4O.H2O/c1-35(31(39)28-15-21(17-34)14-23-4-2-3-5-27(23)28)18-24(22-6-7-29(32)30(33)16-22)8-11-36-19-25(20-36)37-12-9-26(38)10-13-37;1-2(3)4;1-2-3;/h2-7,14-16,24-26,38H,8-13,18-20H2,1H3;1H3,(H,3,4);2H,1H3;1H2/t24-;;;/m1.../s1.
What are the key properties of acetaldehyde;acetic acid;3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide;hydrate?
acetaldehyde;acetic acid;3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide;hydrate has a molecular weight of 687.67 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;acetic acid;3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide;hydrate is sourced from PubChem (CID 162015798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).