N-[3-(diethylamino)-2-hydroxypropyl]-4-[2-(3-hydroxy-8λ3-ioda-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-2-yl)ethynyl]benzamide

C22H25IN4O3 — CID 142291302

IUPACN-[3-(diethylamino)-2-hydroxypropyl]-4-[2-(3-hydroxy-8λ3-ioda-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-2-yl)ethynyl]benzamide
SMILESCCN(CC)CC(O)CNC(=O)c1ccc(C#Cc2c(O)ccc3c2N=IN3)cc1
InChIInChI=1S/C22H25IN4O3/c1-3-27(4-2)14-17(28)13-24-22(30)16-8-5-15(6-9-16)7-10-18-20(29)12-11-19-21(18)26-23-25-19/h5-6,8-9,11-12,17,28-29H,3-4,13-14H2,1-2H3,(H,24,30)(H,25,26)
InChIKeyODFOBSGNJBUEJI-UHFFFAOYSA-N
MW520.37 g/mol
LogP3.35
Rot. Bonds7

About N-[3-(diethylamino)-2-hydroxypropyl]-4-[2-(3-hydroxy-8λ3-ioda-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-2-yl)ethynyl]benzamide

N-[3-(diethylamino)-2-hydroxypropyl]-4-[2-(3-hydroxy-8λ3-ioda-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-2-yl)ethynyl]benzamide (PubChem CID 142291302) has the molecular formula C22H25IN4O3 and a molecular weight of 520.37 g/mol. Its IUPAC name is N-[3-(diethylamino)-2-hydroxypropyl]-4-[2-(3-hydroxy-8λ3-ioda-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-2-yl)ethynyl]benzamide.

Molecular Properties

Compound NameN-[3-(diethylamino)-2-hydroxypropyl]-4-[2-(3-hydroxy-8λ3-ioda-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-2-yl)ethynyl]benzamide
PubChem CID142291302
Molecular FormulaC22H25IN4O3
Molecular Weight520.37 g/mol
Exact Mass520.10
IUPAC NameN-[3-(diethylamino)-2-hydroxypropyl]-4-[2-(3-hydroxy-8λ3-ioda-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-2-yl)ethynyl]benzamide
SMILESCCN(CC)CC(O)CNC(=O)c1ccc(C#Cc2c(O)ccc3c2N=IN3)cc1
InChIInChI=1S/C22H25IN4O3/c1-3-27(4-2)14-17(28)13-24-22(30)16-8-5-15(6-9-16)7-10-18-20(29)12-11-19-21(18)26-23-25-19/h5-6,8-9,11-12,17,28-29H,3-4,13-14H2,1-2H3,(H,24,30)(H,25,26)
InChIKeyODFOBSGNJBUEJI-UHFFFAOYSA-N
XLogP3.35
TPSA97.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.37
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2-amino-4-ethoxy-3-pyridinyl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
CID 134277070
4-[2-[3-amino-7-(1H-pyrazol-5-yl)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
CID 134276930
4-[2-(3-amino-6-methoxyisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
CID 134276810
4-[2-[6-chloro-3-(methanesulfonamido)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
CID 134277026
4-[2-[6-chloro-3-(cyclopropylmethylamino)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
CID 134277019
N-[3-(dimethylamino)-2-hydroxypropyl]-4-ethynylbenzamide
CID 134264407
2-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]pyrimidine-5-carboxamide
CID 134276935
ethyl-[3-[(4-formylbenzoyl)amino]-2-hydroxypropyl]-dimethylazanium
CID 59916955
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(dimethylcarbamoylamino)-2-hydroxypropyl]benzamide
CID 142291188
4-[2-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]ethynyl]-N-[(2S)-2-hydroxy-4-(hydroxyamino)-4-oxobutyl]benzamide
CID 87103028
4-cyano-N-[4-(diethylamino)but-2-ynyl]benzamide
CID 71792453
N-(4-amino-2-hydroxy-4-oxobutyl)-4-(4-phenylbuta-1,3-diynyl)benzamide
CID 87991245

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)-2-hydroxypropyl]-4-[2-(3-hydroxy-8λ3-ioda-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-2-yl)ethynyl]benzamide?
The IUPAC name of N-[3-(diethylamino)-2-hydroxypropyl]-4-[2-(3-hydroxy-8λ3-ioda-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-2-yl)ethynyl]benzamide (CID 142291302) is N-[3-(diethylamino)-2-hydroxypropyl]-4-[2-(3-hydroxy-8λ3-ioda-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-2-yl)ethynyl]benzamide.
What is the SMILES notation for N-[3-(diethylamino)-2-hydroxypropyl]-4-[2-(3-hydroxy-8λ3-ioda-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-2-yl)ethynyl]benzamide?
The canonical SMILES for N-[3-(diethylamino)-2-hydroxypropyl]-4-[2-(3-hydroxy-8λ3-ioda-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-2-yl)ethynyl]benzamide is CCN(CC)CC(O)CNC(=O)c1ccc(C#Cc2c(O)ccc3c2N=IN3)cc1.
What is the InChIKey of N-[3-(diethylamino)-2-hydroxypropyl]-4-[2-(3-hydroxy-8λ3-ioda-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-2-yl)ethynyl]benzamide?
The InChIKey is ODFOBSGNJBUEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25IN4O3/c1-3-27(4-2)14-17(28)13-24-22(30)16-8-5-15(6-9-16)7-10-18-20(29)12-11-19-21(18)26-23-25-19/h5-6,8-9,11-12,17,28-29H,3-4,13-14H2,1-2H3,(H,24,30)(H,25,26).
What are the key properties of N-[3-(diethylamino)-2-hydroxypropyl]-4-[2-(3-hydroxy-8λ3-ioda-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-2-yl)ethynyl]benzamide?
N-[3-(diethylamino)-2-hydroxypropyl]-4-[2-(3-hydroxy-8λ3-ioda-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-2-yl)ethynyl]benzamide has a molecular weight of 520.37 g/mol, XLogP of 3.35, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)-2-hydroxypropyl]-4-[2-(3-hydroxy-8λ3-ioda-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-2-yl)ethynyl]benzamide is sourced from PubChem (CID 142291302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).