(2-chlorophenyl) 2-[2-(benzylcarbamoylamino)-7-[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-1-ylamino)butoxy]-4H-quinazolin-3-yl]acetate

C37H37ClN6O5 — CID 54513728

IUPAC(2-chlorophenyl) 2-[2-(benzylcarbamoylamino)-7-[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-1-ylamino)butoxy]-4H-quinazolin-3-yl]acetate
SMILESO=C(CCCOc1ccc2c(c1)N=C(NC(=O)NCc1ccccc1)N(CC(=O)Oc1ccccc1Cl)C2)NC1NCCc2ccccc21
InChIInChI=1S/C37H37ClN6O5/c38-30-13-6-7-14-32(30)49-34(46)24-44-23-27-16-17-28(21-31(27)41-36(44)43-37(47)40-22-25-9-2-1-3-10-25)48-20-8-15-33(45)42-35-29-12-5-4-11-26(29)18-19-39-35/h1-7,9-14,16-17,21,35,39H,8,15,18-20,22-24H2,(H,42,45)(H2,40,41,43,47)
InChIKeyYKXWZUOOHBFBLK-UHFFFAOYSA-N
MW681.19 g/mol
LogP5.37
Rot. Bonds11

About (2-chlorophenyl) 2-[2-(benzylcarbamoylamino)-7-[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-1-ylamino)butoxy]-4H-quinazolin-3-yl]acetate

(2-chlorophenyl) 2-[2-(benzylcarbamoylamino)-7-[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-1-ylamino)butoxy]-4H-quinazolin-3-yl]acetate (PubChem CID 54513728) has the molecular formula C37H37ClN6O5 and a molecular weight of 681.19 g/mol. Its IUPAC name is (2-chlorophenyl) 2-[2-(benzylcarbamoylamino)-7-[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-1-ylamino)butoxy]-4H-quinazolin-3-yl]acetate.

Molecular Properties

Compound Name(2-chlorophenyl) 2-[2-(benzylcarbamoylamino)-7-[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-1-ylamino)butoxy]-4H-quinazolin-3-yl]acetate
PubChem CID54513728
Molecular FormulaC37H37ClN6O5
Molecular Weight681.19 g/mol
Exact Mass680.25
IUPAC Name(2-chlorophenyl) 2-[2-(benzylcarbamoylamino)-7-[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-1-ylamino)butoxy]-4H-quinazolin-3-yl]acetate
SMILESO=C(CCCOc1ccc2c(c1)N=C(NC(=O)NCc1ccccc1)N(CC(=O)Oc1ccccc1Cl)C2)NC1NCCc2ccccc21
InChIInChI=1S/C37H37ClN6O5/c38-30-13-6-7-14-32(30)49-34(46)24-44-23-27-16-17-28(21-31(27)41-36(44)43-37(47)40-22-25-9-2-1-3-10-25)48-20-8-15-33(45)42-35-29-12-5-4-11-26(29)18-19-39-35/h1-7,9-14,16-17,21,35,39H,8,15,18-20,22-24H2,(H,42,45)(H2,40,41,43,47)
InChIKeyYKXWZUOOHBFBLK-UHFFFAOYSA-N
XLogP5.37
TPSA133.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.19
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2-chlorophenyl) 2-[2-(benzylcarbamoylamino)-7-[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-1-ylamino)butoxy]-4H-quinazolin-3-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-methylpropyl 2-[2-amino-7-[4-oxo-4-(1,2,3,4-tetrahydroquinolin-2-ylamino)butoxy]-4H-quinazolin-3-yl]acetate
CID 54296325
4-[[2-acetamido-3-[2-(methylamino)-2-oxoethyl]-4H-quinazolin-7-yl]oxy]-N-morpholin-4-ylbutanamide
CID 54451189
benzyl 4-[4-(2-chlorophenoxy)butanoylamino]piperidine-1-carboxylate
CID 108561231
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 2593757
N-[(4R)-4-(2-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]-4-phenoxybutanamide
CID 92688273
(2-methylidene-5-oxopyrrolidin-1-yl) 4-[[4-[[2-[3-(dimethylamino)propyl]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxy]butanoylamino]methyl]benzoate
CID 18717132
N-benzyl-3-[2-(2-chlorophenoxy)ethoxy]benzamide
CID 7492331
4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-[(3-phenoxyphenyl)methyl]butanamide
CID 55688683
N-benzyl-2-[2-(2-chlorophenyl)piperazin-1-yl]acetamide
CID 120757524
4-(2-chlorophenoxy)-N-(pyrrolidin-2-ylmethyl)butanamide;hydrochloride
CID 119514717
2-[4-[4-(2-chlorophenoxy)butanoylamino]-3-methylphenoxy]acetic acid
CID 119231408
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl] 2-phenylacetate
CID 56596851

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) 2-[2-(benzylcarbamoylamino)-7-[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-1-ylamino)butoxy]-4H-quinazolin-3-yl]acetate?
The IUPAC name of (2-chlorophenyl) 2-[2-(benzylcarbamoylamino)-7-[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-1-ylamino)butoxy]-4H-quinazolin-3-yl]acetate (CID 54513728) is (2-chlorophenyl) 2-[2-(benzylcarbamoylamino)-7-[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-1-ylamino)butoxy]-4H-quinazolin-3-yl]acetate.
What is the SMILES notation for (2-chlorophenyl) 2-[2-(benzylcarbamoylamino)-7-[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-1-ylamino)butoxy]-4H-quinazolin-3-yl]acetate?
The canonical SMILES for (2-chlorophenyl) 2-[2-(benzylcarbamoylamino)-7-[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-1-ylamino)butoxy]-4H-quinazolin-3-yl]acetate is O=C(CCCOc1ccc2c(c1)N=C(NC(=O)NCc1ccccc1)N(CC(=O)Oc1ccccc1Cl)C2)NC1NCCc2ccccc21.
What is the InChIKey of (2-chlorophenyl) 2-[2-(benzylcarbamoylamino)-7-[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-1-ylamino)butoxy]-4H-quinazolin-3-yl]acetate?
The InChIKey is YKXWZUOOHBFBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37ClN6O5/c38-30-13-6-7-14-32(30)49-34(46)24-44-23-27-16-17-28(21-31(27)41-36(44)43-37(47)40-22-25-9-2-1-3-10-25)48-20-8-15-33(45)42-35-29-12-5-4-11-26(29)18-19-39-35/h1-7,9-14,16-17,21,35,39H,8,15,18-20,22-24H2,(H,42,45)(H2,40,41,43,47).
What are the key properties of (2-chlorophenyl) 2-[2-(benzylcarbamoylamino)-7-[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-1-ylamino)butoxy]-4H-quinazolin-3-yl]acetate?
(2-chlorophenyl) 2-[2-(benzylcarbamoylamino)-7-[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-1-ylamino)butoxy]-4H-quinazolin-3-yl]acetate has a molecular weight of 681.19 g/mol, XLogP of 5.37, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) 2-[2-(benzylcarbamoylamino)-7-[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-1-ylamino)butoxy]-4H-quinazolin-3-yl]acetate is sourced from PubChem (CID 54513728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).