1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E,1S)-4-(3-chloro-4-hydroxyphenyl)-1-methoxy-2-oxobut-3-enyl]piperazin-2-one

C24H24ClN5O4 — CID 67014110

IUPAC1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E,1S)-4-(3-chloro-4-hydroxyphenyl)-1-methoxy-2-oxobut-3-enyl]piperazin-2-one
SMILESCO[C@@H](C(=O)/C=C/c1ccc(O)c(Cl)c1)N1CCN(Cc2ccc3c(N)ncnc3c2)C(=O)C1
InChIInChI=1S/C24H24ClN5O4/c1-34-24(21(32)7-4-15-3-6-20(31)18(25)10-15)30-9-8-29(22(33)13-30)12-16-2-5-17-19(11-16)27-14-28-23(17)26/h2-7,10-11,14,24,31H,8-9,12-13H2,1H3,(H2,26,27,28)/b7-4+/t24-/m0/s1
InChIKeyYOVQCDNIXOONPQ-BSBODGDASA-N
MW481.94 g/mol
LogP2.47
Rot. Bonds7

About 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E,1S)-4-(3-chloro-4-hydroxyphenyl)-1-methoxy-2-oxobut-3-enyl]piperazin-2-one

1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E,1S)-4-(3-chloro-4-hydroxyphenyl)-1-methoxy-2-oxobut-3-enyl]piperazin-2-one (PubChem CID 67014110) has the molecular formula C24H24ClN5O4 and a molecular weight of 481.94 g/mol. Its IUPAC name is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E,1S)-4-(3-chloro-4-hydroxyphenyl)-1-methoxy-2-oxobut-3-enyl]piperazin-2-one.

Molecular Properties

Compound Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E,1S)-4-(3-chloro-4-hydroxyphenyl)-1-methoxy-2-oxobut-3-enyl]piperazin-2-one
PubChem CID67014110
Molecular FormulaC24H24ClN5O4
Molecular Weight481.94 g/mol
Exact Mass481.15
IUPAC Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E,1S)-4-(3-chloro-4-hydroxyphenyl)-1-methoxy-2-oxobut-3-enyl]piperazin-2-one
SMILESCO[C@@H](C(=O)/C=C/c1ccc(O)c(Cl)c1)N1CCN(Cc2ccc3c(N)ncnc3c2)C(=O)C1
InChIInChI=1S/C24H24ClN5O4/c1-34-24(21(32)7-4-15-3-6-20(31)18(25)10-15)30-9-8-29(22(33)13-30)12-16-2-5-17-19(11-16)27-14-28-23(17)26/h2-7,10-11,14,24,31H,8-9,12-13H2,1H3,(H2,26,27,28)/b7-4+/t24-/m0/s1
InChIKeyYOVQCDNIXOONPQ-BSBODGDASA-N
XLogP2.47
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.94
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(3-chloro-4-hydroxyphenyl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one
CID 87236465
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(1S)-4-(5-chlorothiophen-2-yl)-1-ethoxy-2-oxobut-3-enyl]piperazin-2-one
CID 174448595
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(4-chlorophenyl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one
CID 54008677
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(4-hydroxyphenyl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one
CID 67014413
4-[3-[(2S)-4-[(4-aminoquinazolin-7-yl)methyl]-2-(methoxymethyl)-3-oxopiperazin-1-yl]-3-oxoprop-1-enyl]benzenesulfonamide
CID 91373845
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(4-bromophenyl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one
CID 54472752
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chloro-6-oxo-1H-pyridin-3-yl)prop-2-enoyl]-3-propylpiperazin-2-one
CID 67014961
1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(4-chlorophenoxy)ethyl]piperazin-2-one
CID 54455575
1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-3-yl)prop-2-enyl]piperazin-2-one
CID 54126901
(5-chlorothiophen-2-yl)methyl 4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazine-1-carboxylate
CID 54168402
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one
CID 69024939
1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(4-chlorothiophen-2-yl)oxyacetyl]-3-(methoxymethyl)piperazin-2-one
CID 69026016

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E,1S)-4-(3-chloro-4-hydroxyphenyl)-1-methoxy-2-oxobut-3-enyl]piperazin-2-one?
The IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E,1S)-4-(3-chloro-4-hydroxyphenyl)-1-methoxy-2-oxobut-3-enyl]piperazin-2-one (CID 67014110) is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E,1S)-4-(3-chloro-4-hydroxyphenyl)-1-methoxy-2-oxobut-3-enyl]piperazin-2-one.
What is the SMILES notation for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E,1S)-4-(3-chloro-4-hydroxyphenyl)-1-methoxy-2-oxobut-3-enyl]piperazin-2-one?
The canonical SMILES for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E,1S)-4-(3-chloro-4-hydroxyphenyl)-1-methoxy-2-oxobut-3-enyl]piperazin-2-one is CO[C@@H](C(=O)/C=C/c1ccc(O)c(Cl)c1)N1CCN(Cc2ccc3c(N)ncnc3c2)C(=O)C1.
What is the InChIKey of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E,1S)-4-(3-chloro-4-hydroxyphenyl)-1-methoxy-2-oxobut-3-enyl]piperazin-2-one?
The InChIKey is YOVQCDNIXOONPQ-BSBODGDASA-N. The full InChI is InChI=1S/C24H24ClN5O4/c1-34-24(21(32)7-4-15-3-6-20(31)18(25)10-15)30-9-8-29(22(33)13-30)12-16-2-5-17-19(11-16)27-14-28-23(17)26/h2-7,10-11,14,24,31H,8-9,12-13H2,1H3,(H2,26,27,28)/b7-4+/t24-/m0/s1.
What are the key properties of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E,1S)-4-(3-chloro-4-hydroxyphenyl)-1-methoxy-2-oxobut-3-enyl]piperazin-2-one?
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E,1S)-4-(3-chloro-4-hydroxyphenyl)-1-methoxy-2-oxobut-3-enyl]piperazin-2-one has a molecular weight of 481.94 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E,1S)-4-(3-chloro-4-hydroxyphenyl)-1-methoxy-2-oxobut-3-enyl]piperazin-2-one is sourced from PubChem (CID 67014110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).