but-2-enedioic acid;2-ethoxy-5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylimidazole-4-carboxamide

C35H51N5O9 — CID 67321997

IUPACbut-2-enedioic acid;2-ethoxy-5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylimidazole-4-carboxamide
SMILESCCOc1nc(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)c(CCCCOC)n1-c1ccccc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C31H47N5O5.C4H4O4/c1-5-41-31-33-28(27(13-9-10-16-39-4)36(31)25-11-7-6-8-12-25)30(38)35(22-23(2)3)26-19-24(20-32-21-26)29(37)34-14-17-40-18-15-34;5-3(6)1-2-4(7)8/h6-8,11-12,23-24,26,32H,5,9-10,13-22H2,1-4H3;1-2H,(H,5,6)(H,7,8)/t24-,26+;/m1./s1
InChIKeyUNLGZQFIAYAGGN-OTTABGKNSA-N
MW685.82 g/mol
LogP2.89
Rot. Bonds15

About but-2-enedioic acid;2-ethoxy-5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylimidazole-4-carboxamide

but-2-enedioic acid;2-ethoxy-5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylimidazole-4-carboxamide (PubChem CID 67321997) has the molecular formula C35H51N5O9 and a molecular weight of 685.82 g/mol. Its IUPAC name is but-2-enedioic acid;2-ethoxy-5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylimidazole-4-carboxamide.

Molecular Properties

Compound Namebut-2-enedioic acid;2-ethoxy-5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylimidazole-4-carboxamide
PubChem CID67321997
Molecular FormulaC35H51N5O9
Molecular Weight685.82 g/mol
Exact Mass685.37
IUPAC Namebut-2-enedioic acid;2-ethoxy-5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylimidazole-4-carboxamide
SMILESCCOc1nc(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)c(CCCCOC)n1-c1ccccc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C31H47N5O5.C4H4O4/c1-5-41-31-33-28(27(13-9-10-16-39-4)36(31)25-11-7-6-8-12-25)30(38)35(22-23(2)3)26-19-24(20-32-21-26)29(37)34-14-17-40-18-15-34;5-3(6)1-2-4(7)8/h6-8,11-12,23-24,26,32H,5,9-10,13-22H2,1-4H3;1-2H,(H,5,6)(H,7,8)/t24-,26+;/m1./s1
InChIKeyUNLGZQFIAYAGGN-OTTABGKNSA-N
XLogP2.89
TPSA172.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.82
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;2-ethoxy-5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylimidazole-4-carboxamide?
The IUPAC name of but-2-enedioic acid;2-ethoxy-5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylimidazole-4-carboxamide (CID 67321997) is but-2-enedioic acid;2-ethoxy-5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylimidazole-4-carboxamide.
What is the SMILES notation for but-2-enedioic acid;2-ethoxy-5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylimidazole-4-carboxamide?
The canonical SMILES for but-2-enedioic acid;2-ethoxy-5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylimidazole-4-carboxamide is CCOc1nc(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)c(CCCCOC)n1-c1ccccc1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;2-ethoxy-5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylimidazole-4-carboxamide?
The InChIKey is UNLGZQFIAYAGGN-OTTABGKNSA-N. The full InChI is InChI=1S/C31H47N5O5.C4H4O4/c1-5-41-31-33-28(27(13-9-10-16-39-4)36(31)25-11-7-6-8-12-25)30(38)35(22-23(2)3)26-19-24(20-32-21-26)29(37)34-14-17-40-18-15-34;5-3(6)1-2-4(7)8/h6-8,11-12,23-24,26,32H,5,9-10,13-22H2,1-4H3;1-2H,(H,5,6)(H,7,8)/t24-,26+;/m1./s1.
What are the key properties of but-2-enedioic acid;2-ethoxy-5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylimidazole-4-carboxamide?
but-2-enedioic acid;2-ethoxy-5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylimidazole-4-carboxamide has a molecular weight of 685.82 g/mol, XLogP of 2.89, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;2-ethoxy-5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylimidazole-4-carboxamide is sourced from PubChem (CID 67321997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).