N-[(3R,4S)-3-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]-3-methylimidazole-4-carboxamide;formic acid

C19H31N5O5 — CID 171713420

IUPACN-[(3R,4S)-3-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]-3-methylimidazole-4-carboxamide;formic acid
SMILESCC[C@@H]1CN(CC(=O)N2CCOCC2)CC[C@@H]1NC(=O)c1cncn1C.O=CO
InChIInChI=1S/C18H29N5O3.CH2O2/c1-3-14-11-22(12-17(24)23-6-8-26-9-7-23)5-4-15(14)20-18(25)16-10-19-13-21(16)2;2-1-3/h10,13-15H,3-9,11-12H2,1-2H3,(H,20,25);1H,(H,2,3)/t14-,15+;/m1./s1
InChIKeyBTOZPGAWKZBANB-LIOBNPLQSA-N
MW409.49 g/mol
LogP-0.19
Rot. Bonds5

About N-[(3R,4S)-3-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]-3-methylimidazole-4-carboxamide;formic acid

N-[(3R,4S)-3-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]-3-methylimidazole-4-carboxamide;formic acid (PubChem CID 171713420) has the molecular formula C19H31N5O5 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[(3R,4S)-3-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]-3-methylimidazole-4-carboxamide;formic acid.

Molecular Properties

Compound NameN-[(3R,4S)-3-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]-3-methylimidazole-4-carboxamide;formic acid
PubChem CID171713420
Molecular FormulaC19H31N5O5
Molecular Weight409.49 g/mol
Exact Mass409.23
IUPAC NameN-[(3R,4S)-3-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]-3-methylimidazole-4-carboxamide;formic acid
SMILESCC[C@@H]1CN(CC(=O)N2CCOCC2)CC[C@@H]1NC(=O)c1cncn1C.O=CO
InChIInChI=1S/C18H29N5O3.CH2O2/c1-3-14-11-22(12-17(24)23-6-8-26-9-7-23)5-4-15(14)20-18(25)16-10-19-13-21(16)2;2-1-3/h10,13-15H,3-9,11-12H2,1-2H3,(H,20,25);1H,(H,2,3)/t14-,15+;/m1./s1
InChIKeyBTOZPGAWKZBANB-LIOBNPLQSA-N
XLogP-0.19
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 5-0.19
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 N-[(3R,4S)-3-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]-3-methylimidazole-4-carboxamide;formic acid?
The IUPAC name of N-[(3R,4S)-3-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]-3-methylimidazole-4-carboxamide;formic acid (CID 171713420) is N-[(3R,4S)-3-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]-3-methylimidazole-4-carboxamide;formic acid.
What is the SMILES notation for N-[(3R,4S)-3-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]-3-methylimidazole-4-carboxamide;formic acid?
The canonical SMILES for N-[(3R,4S)-3-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]-3-methylimidazole-4-carboxamide;formic acid is CC[C@@H]1CN(CC(=O)N2CCOCC2)CC[C@@H]1NC(=O)c1cncn1C.O=CO.
What is the InChIKey of N-[(3R,4S)-3-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]-3-methylimidazole-4-carboxamide;formic acid?
The InChIKey is BTOZPGAWKZBANB-LIOBNPLQSA-N. The full InChI is InChI=1S/C18H29N5O3.CH2O2/c1-3-14-11-22(12-17(24)23-6-8-26-9-7-23)5-4-15(14)20-18(25)16-10-19-13-21(16)2;2-1-3/h10,13-15H,3-9,11-12H2,1-2H3,(H,20,25);1H,(H,2,3)/t14-,15+;/m1./s1.
What are the key properties of N-[(3R,4S)-3-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]-3-methylimidazole-4-carboxamide;formic acid?
N-[(3R,4S)-3-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]-3-methylimidazole-4-carboxamide;formic acid has a molecular weight of 409.49 g/mol, XLogP of -0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]-3-methylimidazole-4-carboxamide;formic acid is sourced from PubChem (CID 171713420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).