(3S,6R)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(3-chlorophenoxy)acetyl]-6-methyl-3-propylpiperazin-2-one

C25H28ClN5O3 — CID 67014563

IUPAC(3S,6R)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(3-chlorophenoxy)acetyl]-6-methyl-3-propylpiperazin-2-one
SMILESCCC[C@H]1C(=O)N(Cc2ccc3c(N)ncnc3c2)[C@H](C)CN1C(=O)COc1cccc(Cl)c1
InChIInChI=1S/C25H28ClN5O3/c1-3-5-22-25(33)30(13-17-8-9-20-21(10-17)28-15-29-24(20)27)16(2)12-31(22)23(32)14-34-19-7-4-6-18(26)11-19/h4,6-11,15-16,22H,3,5,12-14H2,1-2H3,(H2,27,28,29)/t16-,22+/m1/s1
InChIKeyKUQVMQAJGXNEOF-ZHRRBRCNSA-N
MW481.98 g/mol
LogP3.67
Rot. Bonds7

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

(3S,6R)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(3-chlorophenoxy)acetyl]-6-methyl-3-propylpiperazin-2-one (PubChem CID 67014563) has the molecular formula C25H28ClN5O3 and a molecular weight of 481.98 g/mol. Its IUPAC name is (3S,6R)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(3-chlorophenoxy)acetyl]-6-methyl-3-propylpiperazin-2-one.

Molecular Properties

Compound Name(3S,6R)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(3-chlorophenoxy)acetyl]-6-methyl-3-propylpiperazin-2-one
PubChem CID67014563
Molecular FormulaC25H28ClN5O3
Molecular Weight481.98 g/mol
Exact Mass481.19
IUPAC Name(3S,6R)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(3-chlorophenoxy)acetyl]-6-methyl-3-propylpiperazin-2-one
SMILESCCC[C@H]1C(=O)N(Cc2ccc3c(N)ncnc3c2)[C@H](C)CN1C(=O)COc1cccc(Cl)c1
InChIInChI=1S/C25H28ClN5O3/c1-3-5-22-25(33)30(13-17-8-9-20-21(10-17)28-15-29-24(20)27)16(2)12-31(22)23(32)14-34-19-7-4-6-18(26)11-19/h4,6-11,15-16,22H,3,5,12-14H2,1-2H3,(H2,27,28,29)/t16-,22+/m1/s1
InChIKeyKUQVMQAJGXNEOF-ZHRRBRCNSA-N
XLogP3.67
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,6R)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-6-methyl-3-propylpiperazin-2-one
CID 67015009
(3R,6S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(3-chlorophenyl)prop-2-enoyl]-6-methyl-3-propylpiperazin-2-one
CID 91525678
1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-3-yl)oxyacetyl]-3-(methoxymethyl)-6-methylpiperazin-2-one
CID 69025716
1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(4-chlorothiophen-2-yl)oxyacetyl]-3-(methoxymethyl)-6-methylpiperazin-2-one
CID 69026480
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-(6-hydroxynaphthalene-2-carbonyl)-3-propylpiperazin-2-one
CID 67014712
1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(3,5-dichlorothiophen-2-yl)oxyacetyl]-3-ethylpiperazin-2-one
CID 69027210
(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-chlorothiophen-2-yl)oxyacetyl]-3-(methoxymethyl)piperazin-2-one
CID 69026016
(3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-methoxy-6-methylpiperazin-2-one
CID 174424090
1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3,6-dimethoxy-3-methylpiperazin-2-one
CID 67013867
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-fluorothiophen-2-yl)oxyacetyl]-3-(methoxymethyl)piperazin-2-one
CID 54186917

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(3-chlorophenoxy)acetyl]-6-methyl-3-propylpiperazin-2-one?
The IUPAC name of (3S,6R)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(3-chlorophenoxy)acetyl]-6-methyl-3-propylpiperazin-2-one (CID 67014563) is (3S,6R)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(3-chlorophenoxy)acetyl]-6-methyl-3-propylpiperazin-2-one.
What is the SMILES notation for (3S,6R)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(3-chlorophenoxy)acetyl]-6-methyl-3-propylpiperazin-2-one?
The canonical SMILES for (3S,6R)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(3-chlorophenoxy)acetyl]-6-methyl-3-propylpiperazin-2-one is CCC[C@H]1C(=O)N(Cc2ccc3c(N)ncnc3c2)[C@H](C)CN1C(=O)COc1cccc(Cl)c1.
What is the InChIKey of (3S,6R)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(3-chlorophenoxy)acetyl]-6-methyl-3-propylpiperazin-2-one?
The InChIKey is KUQVMQAJGXNEOF-ZHRRBRCNSA-N. The full InChI is InChI=1S/C25H28ClN5O3/c1-3-5-22-25(33)30(13-17-8-9-20-21(10-17)28-15-29-24(20)27)16(2)12-31(22)23(32)14-34-19-7-4-6-18(26)11-19/h4,6-11,15-16,22H,3,5,12-14H2,1-2H3,(H2,27,28,29)/t16-,22+/m1/s1.
What are the key properties of (3S,6R)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(3-chlorophenoxy)acetyl]-6-methyl-3-propylpiperazin-2-one?
(3S,6R)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(3-chlorophenoxy)acetyl]-6-methyl-3-propylpiperazin-2-one has a molecular weight of 481.98 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(3-chlorophenoxy)acetyl]-6-methyl-3-propylpiperazin-2-one is sourced from PubChem (CID 67014563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).