ethane;N-ethyl-4-methoxypent-4-en-1-amine;1-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]piperidine-4-carboxylic acid

C35H48N4O5 — CID 142218477

IUPACethane;N-ethyl-4-methoxypent-4-en-1-amine;1-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]piperidine-4-carboxylic acid
SMILESC=C(CCCNCC)OC.CC.O=C(O)C1CCN(CCOc2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)CC1
InChIInChI=1S/C25H25N3O4.C8H17NO.C2H6/c29-24-20(14-17-3-1-2-4-21(17)27-24)23-15-18-13-19(5-6-22(18)26-23)32-12-11-28-9-7-16(8-10-28)25(30)31;1-4-9-7-5-6-8(2)10-3;1-2/h1-6,13-16,26H,7-12H2,(H,27,29)(H,30,31);9H,2,4-7H2,1,3H3;1-2H3
InChIKeyRKQPXRAICKAOTH-UHFFFAOYSA-N
MW604.79 g/mol
LogP6.41
Rot. Bonds12

About ethane;N-ethyl-4-methoxypent-4-en-1-amine;1-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]piperidine-4-carboxylic acid

ethane;N-ethyl-4-methoxypent-4-en-1-amine;1-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]piperidine-4-carboxylic acid (PubChem CID 142218477) has the molecular formula C35H48N4O5 and a molecular weight of 604.79 g/mol. Its IUPAC name is ethane;N-ethyl-4-methoxypent-4-en-1-amine;1-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Nameethane;N-ethyl-4-methoxypent-4-en-1-amine;1-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]piperidine-4-carboxylic acid
PubChem CID142218477
Molecular FormulaC35H48N4O5
Molecular Weight604.79 g/mol
Exact Mass604.36
IUPAC Nameethane;N-ethyl-4-methoxypent-4-en-1-amine;1-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]piperidine-4-carboxylic acid
SMILESC=C(CCCNCC)OC.CC.O=C(O)C1CCN(CCOc2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)CC1
InChIInChI=1S/C25H25N3O4.C8H17NO.C2H6/c29-24-20(14-17-3-1-2-4-21(17)27-24)23-15-18-13-19(5-6-22(18)26-23)32-12-11-28-9-7-16(8-10-28)25(30)31;1-4-9-7-5-6-8(2)10-3;1-2/h1-6,13-16,26H,7-12H2,(H,27,29)(H,30,31);9H,2,4-7H2,1,3H3;1-2H3
InChIKeyRKQPXRAICKAOTH-UHFFFAOYSA-N
XLogP6.41
TPSA119.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.79
LogP ≤ 56.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethane;N-ethyl-4-methoxypent-4-en-1-amine;1-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]piperidine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[cyclobutyl-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]amino]propanoic acid
CID 22668289
methanesulfonic acid;3-[5-[2-[2-methoxyethyl(methyl)amino]ethoxy]-1H-indol-2-yl]-1H-quinolin-2-one
CID 10299900
methyl 1-(2-naphthalen-2-yloxyethyl)piperidine-4-carboxylate
CID 10380866
ethane;3-[6-(2-piperidin-1-ylethoxy)-1H-benzimidazol-2-yl]-1H-quinolin-2-one
CID 142059903
ethyl 3-[4-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]methyl]piperazin-1-yl]propanoate
CID 20696666
3-[5-(2-hydroxy-3-morpholin-4-ylpropoxy)-1H-indol-2-yl]-1H-quinolin-2-one
CID 22668240
3-hydroxy-4-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]butanoic acid
CID 11303467
1-[2-(4-propoxyphenoxy)ethyl]piperidine-4-carboxylic acid
CID 119908222
3-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one
CID 22668265
2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]acetonitrile
CID 22668287
3-[5-[(3-aminopyrrolidin-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one
CID 22668304
N-[4-(1H-indol-2-yl)phenyl]-1-propylpiperidine-4-carboxamide
CID 26324558

Frequently Asked Questions

What is the IUPAC name of ethane;N-ethyl-4-methoxypent-4-en-1-amine;1-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]piperidine-4-carboxylic acid?
The IUPAC name of ethane;N-ethyl-4-methoxypent-4-en-1-amine;1-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]piperidine-4-carboxylic acid (CID 142218477) is ethane;N-ethyl-4-methoxypent-4-en-1-amine;1-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for ethane;N-ethyl-4-methoxypent-4-en-1-amine;1-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]piperidine-4-carboxylic acid?
The canonical SMILES for ethane;N-ethyl-4-methoxypent-4-en-1-amine;1-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]piperidine-4-carboxylic acid is C=C(CCCNCC)OC.CC.O=C(O)C1CCN(CCOc2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)CC1.
What is the InChIKey of ethane;N-ethyl-4-methoxypent-4-en-1-amine;1-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]piperidine-4-carboxylic acid?
The InChIKey is RKQPXRAICKAOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4.C8H17NO.C2H6/c29-24-20(14-17-3-1-2-4-21(17)27-24)23-15-18-13-19(5-6-22(18)26-23)32-12-11-28-9-7-16(8-10-28)25(30)31;1-4-9-7-5-6-8(2)10-3;1-2/h1-6,13-16,26H,7-12H2,(H,27,29)(H,30,31);9H,2,4-7H2,1,3H3;1-2H3.
What are the key properties of ethane;N-ethyl-4-methoxypent-4-en-1-amine;1-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]piperidine-4-carboxylic acid?
ethane;N-ethyl-4-methoxypent-4-en-1-amine;1-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]piperidine-4-carboxylic acid has a molecular weight of 604.79 g/mol, XLogP of 6.41, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-ethyl-4-methoxypent-4-en-1-amine;1-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 142218477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).