amino-[4-[5-[[4-[(3-methoxycarbonylphenyl)-phenylmethyl]piperazin-1-yl]methyl]furan-2-yl]but-3-ynyl]carbamic acid

C29H32N4O5 — CID 70155520

IUPACamino-[4-[5-[[4-[(3-methoxycarbonylphenyl)-phenylmethyl]piperazin-1-yl]methyl]furan-2-yl]but-3-ynyl]carbamic acid
SMILESCOC(=O)c1cccc(C(c2ccccc2)N2CCN(Cc3ccc(C#CCCN(N)C(=O)O)o3)CC2)c1
InChIInChI=1S/C29H32N4O5/c1-37-28(34)24-11-7-10-23(20-24)27(22-8-3-2-4-9-22)32-18-16-31(17-19-32)21-26-14-13-25(38-26)12-5-6-15-33(30)29(35)36/h2-4,7-11,13-14,20,27H,6,15-19,21,30H2,1H3,(H,35,36)
InChIKeyOYTVYTTYKPNWFZ-UHFFFAOYSA-N
MW516.60 g/mol
LogP3.57
Rot. Bonds8

About amino-[4-[5-[[4-[(3-methoxycarbonylphenyl)-phenylmethyl]piperazin-1-yl]methyl]furan-2-yl]but-3-ynyl]carbamic acid

amino-[4-[5-[[4-[(3-methoxycarbonylphenyl)-phenylmethyl]piperazin-1-yl]methyl]furan-2-yl]but-3-ynyl]carbamic acid (PubChem CID 70155520) has the molecular formula C29H32N4O5 and a molecular weight of 516.60 g/mol. Its IUPAC name is amino-[4-[5-[[4-[(3-methoxycarbonylphenyl)-phenylmethyl]piperazin-1-yl]methyl]furan-2-yl]but-3-ynyl]carbamic acid.

Molecular Properties

Compound Nameamino-[4-[5-[[4-[(3-methoxycarbonylphenyl)-phenylmethyl]piperazin-1-yl]methyl]furan-2-yl]but-3-ynyl]carbamic acid
PubChem CID70155520
Molecular FormulaC29H32N4O5
Molecular Weight516.60 g/mol
Exact Mass516.24
IUPAC Nameamino-[4-[5-[[4-[(3-methoxycarbonylphenyl)-phenylmethyl]piperazin-1-yl]methyl]furan-2-yl]but-3-ynyl]carbamic acid
SMILESCOC(=O)c1cccc(C(c2ccccc2)N2CCN(Cc3ccc(C#CCCN(N)C(=O)O)o3)CC2)c1
InChIInChI=1S/C29H32N4O5/c1-37-28(34)24-11-7-10-23(20-24)27(22-8-3-2-4-9-22)32-18-16-31(17-19-32)21-26-14-13-25(38-26)12-5-6-15-33(30)29(35)36/h2-4,7-11,13-14,20,27H,6,15-19,21,30H2,1H3,(H,35,36)
InChIKeyOYTVYTTYKPNWFZ-UHFFFAOYSA-N
XLogP3.57
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

amino-[4-[4-[[4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperazin-1-yl]-phenylmethyl]phenyl]but-3-ynyl]carbamic acid
CID 91596750
methyl 6-(4-benzhydrylpiperazin-1-yl)pyridine-3-carboxylate
CID 14987941
methane;methyl 5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]benzoate
CID 159310484
methyl 5-[[4-[(5-methoxycarbonylfuran-2-yl)methyl]piperazin-1-yl]methyl]furan-2-carboxylate
CID 652979
methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate
CID 58928477
2-(4-benzhydrylpiperazin-1-yl)-1-phenylethanone
CID 10339151
ethyl 2-[[4-[(3-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylate
CID 89474547
methyl 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]benzoate
CID 171213776
ethyl N-[4-[4-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]but-3-ynyl]-N-hydroxycarbamate
CID 59910436
methyl 4-[(4-benzhydrylpiperazin-1-yl)sulfonylmethyl]benzoate
CID 92682652
2-(4-benzhydrylpiperazin-1-yl)ethyl acetate
CID 57189910
N-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]acetamide;methane
CID 159325351

Frequently Asked Questions

What is the IUPAC name of amino-[4-[5-[[4-[(3-methoxycarbonylphenyl)-phenylmethyl]piperazin-1-yl]methyl]furan-2-yl]but-3-ynyl]carbamic acid?
The IUPAC name of amino-[4-[5-[[4-[(3-methoxycarbonylphenyl)-phenylmethyl]piperazin-1-yl]methyl]furan-2-yl]but-3-ynyl]carbamic acid (CID 70155520) is amino-[4-[5-[[4-[(3-methoxycarbonylphenyl)-phenylmethyl]piperazin-1-yl]methyl]furan-2-yl]but-3-ynyl]carbamic acid.
What is the SMILES notation for amino-[4-[5-[[4-[(3-methoxycarbonylphenyl)-phenylmethyl]piperazin-1-yl]methyl]furan-2-yl]but-3-ynyl]carbamic acid?
The canonical SMILES for amino-[4-[5-[[4-[(3-methoxycarbonylphenyl)-phenylmethyl]piperazin-1-yl]methyl]furan-2-yl]but-3-ynyl]carbamic acid is COC(=O)c1cccc(C(c2ccccc2)N2CCN(Cc3ccc(C#CCCN(N)C(=O)O)o3)CC2)c1.
What is the InChIKey of amino-[4-[5-[[4-[(3-methoxycarbonylphenyl)-phenylmethyl]piperazin-1-yl]methyl]furan-2-yl]but-3-ynyl]carbamic acid?
The InChIKey is OYTVYTTYKPNWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O5/c1-37-28(34)24-11-7-10-23(20-24)27(22-8-3-2-4-9-22)32-18-16-31(17-19-32)21-26-14-13-25(38-26)12-5-6-15-33(30)29(35)36/h2-4,7-11,13-14,20,27H,6,15-19,21,30H2,1H3,(H,35,36).
What are the key properties of amino-[4-[5-[[4-[(3-methoxycarbonylphenyl)-phenylmethyl]piperazin-1-yl]methyl]furan-2-yl]but-3-ynyl]carbamic acid?
amino-[4-[5-[[4-[(3-methoxycarbonylphenyl)-phenylmethyl]piperazin-1-yl]methyl]furan-2-yl]but-3-ynyl]carbamic acid has a molecular weight of 516.60 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[4-[5-[[4-[(3-methoxycarbonylphenyl)-phenylmethyl]piperazin-1-yl]methyl]furan-2-yl]but-3-ynyl]carbamic acid is sourced from PubChem (CID 70155520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).