(3R,6S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(3-chlorophenyl)prop-2-enoyl]-6-methyl-3-propylpiperazin-2-one

C26H28ClN5O2 — CID 91525678

IUPAC(3R,6S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(3-chlorophenyl)prop-2-enoyl]-6-methyl-3-propylpiperazin-2-one
SMILESCCC[C@@H]1C(=O)N(Cc2ccc3c(N)ncnc3c2)[C@@H](C)CN1C(=O)C=Cc1cccc(Cl)c1
InChIInChI=1S/C26H28ClN5O2/c1-3-5-23-26(34)31(15-19-8-10-21-22(13-19)29-16-30-25(21)28)17(2)14-32(23)24(33)11-9-18-6-4-7-20(27)12-18/h4,6-13,16-17,23H,3,5,14-15H2,1-2H3,(H2,28,29,30)/t17-,23+/m0/s1
InChIKeyLEALZZVRKQSQCR-GAJHUEQPSA-N
MW478.00 g/mol
LogP4.31
Rot. Bonds6

About (3R,6S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(3-chlorophenyl)prop-2-enoyl]-6-methyl-3-propylpiperazin-2-one

(3R,6S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(3-chlorophenyl)prop-2-enoyl]-6-methyl-3-propylpiperazin-2-one (PubChem CID 91525678) has the molecular formula C26H28ClN5O2 and a molecular weight of 478.00 g/mol. Its IUPAC name is (3R,6S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(3-chlorophenyl)prop-2-enoyl]-6-methyl-3-propylpiperazin-2-one.

Molecular Properties

Compound Name(3R,6S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(3-chlorophenyl)prop-2-enoyl]-6-methyl-3-propylpiperazin-2-one
PubChem CID91525678
Molecular FormulaC26H28ClN5O2
Molecular Weight478.00 g/mol
Exact Mass477.19
IUPAC Name(3R,6S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(3-chlorophenyl)prop-2-enoyl]-6-methyl-3-propylpiperazin-2-one
SMILESCCC[C@@H]1C(=O)N(Cc2ccc3c(N)ncnc3c2)[C@@H](C)CN1C(=O)C=Cc1cccc(Cl)c1
InChIInChI=1S/C26H28ClN5O2/c1-3-5-23-26(34)31(15-19-8-10-21-22(13-19)29-16-30-25(21)28)17(2)14-32(23)24(33)11-9-18-6-4-7-20(27)12-18/h4,6-13,16-17,23H,3,5,14-15H2,1-2H3,(H2,28,29,30)/t17-,23+/m0/s1
InChIKeyLEALZZVRKQSQCR-GAJHUEQPSA-N
XLogP4.31
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.00
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,6R)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(3-chlorophenoxy)acetyl]-6-methyl-3-propylpiperazin-2-one
CID 67014563
(3S,6R)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-6-methyl-3-propylpiperazin-2-one
CID 67015009
(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-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-6-methyl-3-propylpiperazin-2-one
CID 67015075
1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(4-chlorothiophen-2-yl)oxyacetyl]-3-(methoxymethyl)-6-methylpiperazin-2-one
CID 69026480
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(4-chlorophenyl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one
CID 54008677
1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-3-(methoxymethyl)-6-methylpiperazin-2-one
CID 69025716
(E)-3-(3-chlorophenyl)-1-[(2S,5R)-4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 6554479
1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-propylpiperazin-2-one
CID 69027239
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(3-chloro-4-hydroxyphenyl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one
CID 87236465
4-[(E)-3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoyl]-1-[(4-aminoquinazolin-7-yl)methyl]-3-butylpiperazin-2-one
CID 67013914
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazine-2-carbaldehyde
CID 174460809

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(3-chlorophenyl)prop-2-enoyl]-6-methyl-3-propylpiperazin-2-one?
The IUPAC name of (3R,6S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(3-chlorophenyl)prop-2-enoyl]-6-methyl-3-propylpiperazin-2-one (CID 91525678) is (3R,6S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(3-chlorophenyl)prop-2-enoyl]-6-methyl-3-propylpiperazin-2-one.
What is the SMILES notation for (3R,6S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(3-chlorophenyl)prop-2-enoyl]-6-methyl-3-propylpiperazin-2-one?
The canonical SMILES for (3R,6S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(3-chlorophenyl)prop-2-enoyl]-6-methyl-3-propylpiperazin-2-one is CCC[C@@H]1C(=O)N(Cc2ccc3c(N)ncnc3c2)[C@@H](C)CN1C(=O)C=Cc1cccc(Cl)c1.
What is the InChIKey of (3R,6S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(3-chlorophenyl)prop-2-enoyl]-6-methyl-3-propylpiperazin-2-one?
The InChIKey is LEALZZVRKQSQCR-GAJHUEQPSA-N. The full InChI is InChI=1S/C26H28ClN5O2/c1-3-5-23-26(34)31(15-19-8-10-21-22(13-19)29-16-30-25(21)28)17(2)14-32(23)24(33)11-9-18-6-4-7-20(27)12-18/h4,6-13,16-17,23H,3,5,14-15H2,1-2H3,(H2,28,29,30)/t17-,23+/m0/s1.
What are the key properties of (3R,6S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(3-chlorophenyl)prop-2-enoyl]-6-methyl-3-propylpiperazin-2-one?
(3R,6S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(3-chlorophenyl)prop-2-enoyl]-6-methyl-3-propylpiperazin-2-one has a molecular weight of 478.00 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(3-chlorophenyl)prop-2-enoyl]-6-methyl-3-propylpiperazin-2-one is sourced from PubChem (CID 91525678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).