ethane;methyl 4-[[2-(2-methyl-4-phenyl-6,7-dihydroquinolin-3-yl)acetyl]amino]butyl hydrogen phosphate;molecular hydrogen

C25H37N2O5P — CID 144823006

IUPACethane;methyl 4-[[2-(2-methyl-4-phenyl-6,7-dihydroquinolin-3-yl)acetyl]amino]butyl hydrogen phosphate;molecular hydrogen
SMILESCC.COP(=O)(O)OCCCCNC(=O)Cc1c(C)nc2c(c1-c1ccccc1)=CCCC=2.[H][H]
InChIInChI=1S/C23H29N2O5P.C2H6.H2/c1-17-20(16-22(26)24-14-8-9-15-30-31(27,28)29-2)23(18-10-4-3-5-11-18)19-12-6-7-13-21(19)25-17;1-2;/h3-5,10-13H,6-9,14-16H2,1-2H3,(H,24,26)(H,27,28);1-2H3;1H
InChIKeyQQALYARZWOSAID-UHFFFAOYSA-N
MW476.55 g/mol
LogP3.89
Rot. Bonds10

About ethane;methyl 4-[[2-(2-methyl-4-phenyl-6,7-dihydroquinolin-3-yl)acetyl]amino]butyl hydrogen phosphate;molecular hydrogen

ethane;methyl 4-[[2-(2-methyl-4-phenyl-6,7-dihydroquinolin-3-yl)acetyl]amino]butyl hydrogen phosphate;molecular hydrogen (PubChem CID 144823006) has the molecular formula C25H37N2O5P and a molecular weight of 476.55 g/mol. Its IUPAC name is ethane;methyl 4-[[2-(2-methyl-4-phenyl-6,7-dihydroquinolin-3-yl)acetyl]amino]butyl hydrogen phosphate;molecular hydrogen.

Molecular Properties

Compound Nameethane;methyl 4-[[2-(2-methyl-4-phenyl-6,7-dihydroquinolin-3-yl)acetyl]amino]butyl hydrogen phosphate;molecular hydrogen
PubChem CID144823006
Molecular FormulaC25H37N2O5P
Molecular Weight476.55 g/mol
Exact Mass476.24
IUPAC Nameethane;methyl 4-[[2-(2-methyl-4-phenyl-6,7-dihydroquinolin-3-yl)acetyl]amino]butyl hydrogen phosphate;molecular hydrogen
SMILESCC.COP(=O)(O)OCCCCNC(=O)Cc1c(C)nc2c(c1-c1ccccc1)=CCCC=2.[H][H]
InChIInChI=1S/C23H29N2O5P.C2H6.H2/c1-17-20(16-22(26)24-14-8-9-15-30-31(27,28)29-2)23(18-10-4-3-5-11-18)19-12-6-7-13-21(19)25-17;1-2;/h3-5,10-13H,6-9,14-16H2,1-2H3,(H,24,26)(H,27,28);1-2H3;1H
InChIKeyQQALYARZWOSAID-UHFFFAOYSA-N
XLogP3.89
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(2-methyl-4-phenylquinolin-3-yl)acetyl]amino]propyl propan-2-yl phosphate
CID 154030021
4-[[2-(1-phenylnaphthalen-2-yl)acetyl]amino]butyl propan-2-yl hydrogen phosphate
CID 122435992
N-(3-hydroxypropyl)-2-(2-methyl-4-phenylquinolin-3-yl)acetamide
CID 110878183
methyl 5-(4-oxopentanoylamino)pentyl hydrogen phosphate
CID 140965700
4-[[2-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]acetyl]amino]butyl methyl phosphate
CID 142561670
N-[(2-methoxyphenyl)methyl]-2-(2-methyl-4-phenylquinolin-3-yl)acetamide
CID 25496428
N-(4-methoxybutyl)-2-(5-phenyl-1,2-oxazol-3-yl)acetamide
CID 110619673
N-[2-(1H-indol-3-yl)ethyl]-2-(2-methyl-4-phenylquinolin-3-yl)acetamide
CID 112788926
4-[(2-isoquinolin-3-ylacetyl)amino]butyl propan-2-yl hydrogen phosphate
CID 122500442
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-(2-methyl-4-phenylquinolin-3-yl)acetamide
CID 112771444
6-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]hexyl methyl hydrogen phosphate
CID 122548736
N-(2-methoxyethyl)-2-(4-phenylphenyl)acetamide
CID 2094675

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-[[2-(2-methyl-4-phenyl-6,7-dihydroquinolin-3-yl)acetyl]amino]butyl hydrogen phosphate;molecular hydrogen?
The IUPAC name of ethane;methyl 4-[[2-(2-methyl-4-phenyl-6,7-dihydroquinolin-3-yl)acetyl]amino]butyl hydrogen phosphate;molecular hydrogen (CID 144823006) is ethane;methyl 4-[[2-(2-methyl-4-phenyl-6,7-dihydroquinolin-3-yl)acetyl]amino]butyl hydrogen phosphate;molecular hydrogen.
What is the SMILES notation for ethane;methyl 4-[[2-(2-methyl-4-phenyl-6,7-dihydroquinolin-3-yl)acetyl]amino]butyl hydrogen phosphate;molecular hydrogen?
The canonical SMILES for ethane;methyl 4-[[2-(2-methyl-4-phenyl-6,7-dihydroquinolin-3-yl)acetyl]amino]butyl hydrogen phosphate;molecular hydrogen is CC.COP(=O)(O)OCCCCNC(=O)Cc1c(C)nc2c(c1-c1ccccc1)=CCCC=2.[H][H].
What is the InChIKey of ethane;methyl 4-[[2-(2-methyl-4-phenyl-6,7-dihydroquinolin-3-yl)acetyl]amino]butyl hydrogen phosphate;molecular hydrogen?
The InChIKey is QQALYARZWOSAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N2O5P.C2H6.H2/c1-17-20(16-22(26)24-14-8-9-15-30-31(27,28)29-2)23(18-10-4-3-5-11-18)19-12-6-7-13-21(19)25-17;1-2;/h3-5,10-13H,6-9,14-16H2,1-2H3,(H,24,26)(H,27,28);1-2H3;1H.
What are the key properties of ethane;methyl 4-[[2-(2-methyl-4-phenyl-6,7-dihydroquinolin-3-yl)acetyl]amino]butyl hydrogen phosphate;molecular hydrogen?
ethane;methyl 4-[[2-(2-methyl-4-phenyl-6,7-dihydroquinolin-3-yl)acetyl]amino]butyl hydrogen phosphate;molecular hydrogen has a molecular weight of 476.55 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-[[2-(2-methyl-4-phenyl-6,7-dihydroquinolin-3-yl)acetyl]amino]butyl hydrogen phosphate;molecular hydrogen is sourced from PubChem (CID 144823006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).