bis((E)-but-2-enedioic acid);1-butyl-4-hydroxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxoquinoline-3-carboxamide

C30H37N3O11 — CID 54681513

IUPACbis((E)-but-2-enedioic acid);1-butyl-4-hydroxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxoquinoline-3-carboxamide
SMILESCCCCn1c(=O)c(C(=O)NC2CC3CCC(C2)N3C)c(O)c2ccccc21.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H29N3O3.2C4H4O4/c1-3-4-11-25-18-8-6-5-7-17(18)20(26)19(22(25)28)21(27)23-14-12-15-9-10-16(13-14)24(15)2;2*5-3(6)1-2-4(7)8/h5-8,14-16,26H,3-4,9-13H2,1-2H3,(H,23,27);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyWHCSIKWYBBYDCZ-LVEZLNDCSA-N
MW615.64 g/mol
LogP2.29
Rot. Bonds9

About bis((E)-but-2-enedioic acid);1-butyl-4-hydroxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxoquinoline-3-carboxamide

bis((E)-but-2-enedioic acid);1-butyl-4-hydroxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxoquinoline-3-carboxamide (PubChem CID 54681513) has the molecular formula C30H37N3O11 and a molecular weight of 615.64 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);1-butyl-4-hydroxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxoquinoline-3-carboxamide.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);1-butyl-4-hydroxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxoquinoline-3-carboxamide
PubChem CID54681513
Molecular FormulaC30H37N3O11
Molecular Weight615.64 g/mol
Exact Mass615.24
IUPAC Namebis((E)-but-2-enedioic acid);1-butyl-4-hydroxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxoquinoline-3-carboxamide
SMILESCCCCn1c(=O)c(C(=O)NC2CC3CCC(C2)N3C)c(O)c2ccccc21.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H29N3O3.2C4H4O4/c1-3-4-11-25-18-8-6-5-7-17(18)20(26)19(22(25)28)21(27)23-14-12-15-9-10-16(13-14)24(15)2;2*5-3(6)1-2-4(7)8/h5-8,14-16,26H,3-4,9-13H2,1-2H3,(H,23,27);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyWHCSIKWYBBYDCZ-LVEZLNDCSA-N
XLogP2.29
TPSA223.77 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.64
LogP ≤ 52.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze bis((E)-but-2-enedioic acid);1-butyl-4-hydroxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxoquinoline-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(E)-but-2-enedioic acid;4-hydroxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxo-1H-quinoline-3-carboxamide
CID 54681511
N-benzyl-1-butyl-4-hydroxy-2-oxoquinoline-3-carboxamide
CID 54687815
1-butyl-4-hydroxy-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide
CID 54682638
1-butyl-4-hydroxy-3-(3-phenylprop-2-enoyl)quinolin-2-one
CID 54711057
1-ethyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-phenylindole-3-carboxamide;hydrochloride
CID 70106637
4-hydroxy-2-oxo-1-pentyl-N-(1-phenylethyl)quinoline-3-carboxamide
CID 54687736
N'-acetyl-4-hydroxy-2-oxo-1-propylquinoline-3-carbohydrazide
CID 54685665
(Z)-but-2-enedioic acid;1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide
CID 53251841
N-[(E)-butan-2-ylideneamino]-4-hydroxy-2-oxo-1-pentylquinoline-3-carboxamide
CID 54741755
N-[2-(diethylamino)ethyl]-4-hydroxy-2-oxo-1-pentylquinoline-3-carboxamide
CID 54702818
1-methyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-phenylindole-3-carboxamide;hydrochloride
CID 70108169
N-[(Z)-butan-2-ylideneamino]-1-hexyl-4-hydroxy-2-oxoquinoline-3-carboxamide
CID 98294771

Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);1-butyl-4-hydroxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxoquinoline-3-carboxamide?
The IUPAC name of bis((E)-but-2-enedioic acid);1-butyl-4-hydroxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxoquinoline-3-carboxamide (CID 54681513) is bis((E)-but-2-enedioic acid);1-butyl-4-hydroxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxoquinoline-3-carboxamide.
What is the SMILES notation for bis((E)-but-2-enedioic acid);1-butyl-4-hydroxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxoquinoline-3-carboxamide?
The canonical SMILES for bis((E)-but-2-enedioic acid);1-butyl-4-hydroxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxoquinoline-3-carboxamide is CCCCn1c(=O)c(C(=O)NC2CC3CCC(C2)N3C)c(O)c2ccccc21.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis((E)-but-2-enedioic acid);1-butyl-4-hydroxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxoquinoline-3-carboxamide?
The InChIKey is WHCSIKWYBBYDCZ-LVEZLNDCSA-N. The full InChI is InChI=1S/C22H29N3O3.2C4H4O4/c1-3-4-11-25-18-8-6-5-7-17(18)20(26)19(22(25)28)21(27)23-14-12-15-9-10-16(13-14)24(15)2;2*5-3(6)1-2-4(7)8/h5-8,14-16,26H,3-4,9-13H2,1-2H3,(H,23,27);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.
What are the key properties of bis((E)-but-2-enedioic acid);1-butyl-4-hydroxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxoquinoline-3-carboxamide?
bis((E)-but-2-enedioic acid);1-butyl-4-hydroxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxoquinoline-3-carboxamide has a molecular weight of 615.64 g/mol, XLogP of 2.29, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);1-butyl-4-hydroxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxoquinoline-3-carboxamide is sourced from PubChem (CID 54681513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).