(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(3-chloro-1H-indol-6-yl)methyl]-3-methylpiperazin-2-one

C23H23ClN6O — CID 54160235

IUPAC(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(3-chloro-1H-indol-6-yl)methyl]-3-methylpiperazin-2-one
SMILESC[C@H]1C(=O)N(Cc2ccc3c(N)ncnc3c2)CCN1Cc1ccc2c(Cl)c[nH]c2c1
InChIInChI=1S/C23H23ClN6O/c1-14-23(31)30(12-16-3-5-18-21(9-16)27-13-28-22(18)25)7-6-29(14)11-15-2-4-17-19(24)10-26-20(17)8-15/h2-5,8-10,13-14,26H,6-7,11-12H2,1H3,(H2,25,27,28)/t14-/m0/s1
InChIKeyONWUZTDBOWSXFS-AWEZNQCLSA-N
MW434.93 g/mol
LogP3.58
Rot. Bonds4

About (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(3-chloro-1H-indol-6-yl)methyl]-3-methylpiperazin-2-one

(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(3-chloro-1H-indol-6-yl)methyl]-3-methylpiperazin-2-one (PubChem CID 54160235) has the molecular formula C23H23ClN6O and a molecular weight of 434.93 g/mol. Its IUPAC name is (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(3-chloro-1H-indol-6-yl)methyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(3-chloro-1H-indol-6-yl)methyl]-3-methylpiperazin-2-one
PubChem CID54160235
Molecular FormulaC23H23ClN6O
Molecular Weight434.93 g/mol
Exact Mass434.16
IUPAC Name(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(3-chloro-1H-indol-6-yl)methyl]-3-methylpiperazin-2-one
SMILESC[C@H]1C(=O)N(Cc2ccc3c(N)ncnc3c2)CCN1Cc1ccc2c(Cl)c[nH]c2c1
InChIInChI=1S/C23H23ClN6O/c1-14-23(31)30(12-16-3-5-18-21(9-16)27-13-28-22(18)25)7-6-29(14)11-15-2-4-17-19(24)10-26-20(17)8-15/h2-5,8-10,13-14,26H,6-7,11-12H2,1H3,(H2,25,27,28)/t14-/m0/s1
InChIKeyONWUZTDBOWSXFS-AWEZNQCLSA-N
XLogP3.58
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloronaphthalen-2-yl)methyl]-3-methylpiperazin-2-one
CID 54143172
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3-methylpiperazin-2-one
CID 69025109
1-[(4-aminoquinazolin-7-yl)methyl]-4-(3-chloro-1H-indole-6-carbonyl)piperazine-2-carbaldehyde
CID 174447527
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-3-methylpiperazin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 158631002
(3S)-3-amino-1-[(4-aminoquinazolin-7-yl)methyl]pyrrolidin-2-one;hydrochloride
CID 20680716
(5-chlorothiophen-2-yl) (2S)-4-[(4-aminoquinazolin-7-yl)methyl]-2-methyl-3-oxopiperazine-1-carboxylate
CID 139904196
(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
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyethyl]-3-(methoxymethyl)piperazin-2-one
CID 57025919
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-(6-chloro-1-benzothiophene-2-carbonyl)-3-methylpiperazin-2-one
CID 54117126
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-ethylpiperazin-2-one
CID 54470512
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-chlorothiophen-2-yl)-1H-pyrazol-5-yl]methyl]-3-(methoxymethyl)piperazin-2-one
CID 87236594

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(3-chloro-1H-indol-6-yl)methyl]-3-methylpiperazin-2-one?
The IUPAC name of (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(3-chloro-1H-indol-6-yl)methyl]-3-methylpiperazin-2-one (CID 54160235) is (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(3-chloro-1H-indol-6-yl)methyl]-3-methylpiperazin-2-one.
What is the SMILES notation for (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(3-chloro-1H-indol-6-yl)methyl]-3-methylpiperazin-2-one?
The canonical SMILES for (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(3-chloro-1H-indol-6-yl)methyl]-3-methylpiperazin-2-one is C[C@H]1C(=O)N(Cc2ccc3c(N)ncnc3c2)CCN1Cc1ccc2c(Cl)c[nH]c2c1.
What is the InChIKey of (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(3-chloro-1H-indol-6-yl)methyl]-3-methylpiperazin-2-one?
The InChIKey is ONWUZTDBOWSXFS-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H23ClN6O/c1-14-23(31)30(12-16-3-5-18-21(9-16)27-13-28-22(18)25)7-6-29(14)11-15-2-4-17-19(24)10-26-20(17)8-15/h2-5,8-10,13-14,26H,6-7,11-12H2,1H3,(H2,25,27,28)/t14-/m0/s1.
What are the key properties of (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(3-chloro-1H-indol-6-yl)methyl]-3-methylpiperazin-2-one?
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(3-chloro-1H-indol-6-yl)methyl]-3-methylpiperazin-2-one has a molecular weight of 434.93 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(3-chloro-1H-indol-6-yl)methyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 54160235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).