(3S)-4-[(5-chloro-1H-indol-2-yl)methyl]-1-[(4-chloroquinolin-7-yl)methyl]-3-methoxy-3-methylpiperazin-2-one

C25H24Cl2N4O2 — CID 172716547

IUPAC(3S)-4-[(5-chloro-1H-indol-2-yl)methyl]-1-[(4-chloroquinolin-7-yl)methyl]-3-methoxy-3-methylpiperazin-2-one
SMILESCO[C@@]1(C)C(=O)N(Cc2ccc3c(Cl)ccnc3c2)CCN1Cc1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C25H24Cl2N4O2/c1-25(33-2)24(32)30(14-16-3-5-20-21(27)7-8-28-23(20)11-16)9-10-31(25)15-19-13-17-12-18(26)4-6-22(17)29-19/h3-8,11-13,29H,9-10,14-15H2,1-2H3/t25-/m0/s1
InChIKeyFYAUBCNVRLXTTC-VWLOTQADSA-N
MW483.40 g/mol
LogP5.23
Rot. Bonds5

About (3S)-4-[(5-chloro-1H-indol-2-yl)methyl]-1-[(4-chloroquinolin-7-yl)methyl]-3-methoxy-3-methylpiperazin-2-one

(3S)-4-[(5-chloro-1H-indol-2-yl)methyl]-1-[(4-chloroquinolin-7-yl)methyl]-3-methoxy-3-methylpiperazin-2-one (PubChem CID 172716547) has the molecular formula C25H24Cl2N4O2 and a molecular weight of 483.40 g/mol. Its IUPAC name is (3S)-4-[(5-chloro-1H-indol-2-yl)methyl]-1-[(4-chloroquinolin-7-yl)methyl]-3-methoxy-3-methylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[(5-chloro-1H-indol-2-yl)methyl]-1-[(4-chloroquinolin-7-yl)methyl]-3-methoxy-3-methylpiperazin-2-one
PubChem CID172716547
Molecular FormulaC25H24Cl2N4O2
Molecular Weight483.40 g/mol
Exact Mass482.13
IUPAC Name(3S)-4-[(5-chloro-1H-indol-2-yl)methyl]-1-[(4-chloroquinolin-7-yl)methyl]-3-methoxy-3-methylpiperazin-2-one
SMILESCO[C@@]1(C)C(=O)N(Cc2ccc3c(Cl)ccnc3c2)CCN1Cc1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C25H24Cl2N4O2/c1-25(33-2)24(32)30(14-16-3-5-20-21(27)7-8-28-23(20)11-16)9-10-31(25)15-19-13-17-12-18(26)4-6-22(17)29-19/h3-8,11-13,29H,9-10,14-15H2,1-2H3/t25-/m0/s1
InChIKeyFYAUBCNVRLXTTC-VWLOTQADSA-N
XLogP5.23
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.40
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-4-[(5-chloro-1H-indol-2-yl)methyl]-1-[(4-chloroquinolin-7-yl)methyl]-3-methoxy-3-methylpiperazin-2-one with MolForge

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Related Compounds

4-[(5-chloro-1H-indol-2-yl)methyl]-1-[(4-chloroquinolin-7-yl)methyl]-3-(methoxymethyl)piperazine-2-carbaldehyde
CID 175240594
(3S)-4-[(5-chloro-1H-indol-2-yl)methyl]-1-[[4-(ethylamino)quinolin-7-yl]methyl]-3-(methoxymethyl)piperazine-2-carbaldehyde
CID 174461085
methyl 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazine-2-carboxylate
CID 67108957
1-[(4-chloroquinolin-7-yl)methyl]pyrrolidine-2,5-dione
CID 162469910
5-chloro-2-(pyrrolidin-1-ylmethyl)-1H-indole
CID 117176612
5-chloro-2-(piperidin-1-ylmethyl)-1H-indole
CID 117176618
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-N,N-dimethyl-6-oxopiperazine-2-carboxamide
CID 67109277
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-(morpholin-4-ylmethyl)piperazin-2-one;ethane
CID 142041116
4,7-dichloroquinoline
CID 6866
4-chloro-7-[[(3S)-3,5-dimethylpiperazin-1-yl]methyl]quinoline
CID 151469132
2-[(2S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazin-2-yl]acetic acid
CID 67014804
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-N,N-bis(2-hydroxyethyl)-6-oxopiperazine-2-carboxamide
CID 57322564

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(5-chloro-1H-indol-2-yl)methyl]-1-[(4-chloroquinolin-7-yl)methyl]-3-methoxy-3-methylpiperazin-2-one?
The IUPAC name of (3S)-4-[(5-chloro-1H-indol-2-yl)methyl]-1-[(4-chloroquinolin-7-yl)methyl]-3-methoxy-3-methylpiperazin-2-one (CID 172716547) is (3S)-4-[(5-chloro-1H-indol-2-yl)methyl]-1-[(4-chloroquinolin-7-yl)methyl]-3-methoxy-3-methylpiperazin-2-one.
What is the SMILES notation for (3S)-4-[(5-chloro-1H-indol-2-yl)methyl]-1-[(4-chloroquinolin-7-yl)methyl]-3-methoxy-3-methylpiperazin-2-one?
The canonical SMILES for (3S)-4-[(5-chloro-1H-indol-2-yl)methyl]-1-[(4-chloroquinolin-7-yl)methyl]-3-methoxy-3-methylpiperazin-2-one is CO[C@@]1(C)C(=O)N(Cc2ccc3c(Cl)ccnc3c2)CCN1Cc1cc2cc(Cl)ccc2[nH]1.
What is the InChIKey of (3S)-4-[(5-chloro-1H-indol-2-yl)methyl]-1-[(4-chloroquinolin-7-yl)methyl]-3-methoxy-3-methylpiperazin-2-one?
The InChIKey is FYAUBCNVRLXTTC-VWLOTQADSA-N. The full InChI is InChI=1S/C25H24Cl2N4O2/c1-25(33-2)24(32)30(14-16-3-5-20-21(27)7-8-28-23(20)11-16)9-10-31(25)15-19-13-17-12-18(26)4-6-22(17)29-19/h3-8,11-13,29H,9-10,14-15H2,1-2H3/t25-/m0/s1.
What are the key properties of (3S)-4-[(5-chloro-1H-indol-2-yl)methyl]-1-[(4-chloroquinolin-7-yl)methyl]-3-methoxy-3-methylpiperazin-2-one?
(3S)-4-[(5-chloro-1H-indol-2-yl)methyl]-1-[(4-chloroquinolin-7-yl)methyl]-3-methoxy-3-methylpiperazin-2-one has a molecular weight of 483.40 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(5-chloro-1H-indol-2-yl)methyl]-1-[(4-chloroquinolin-7-yl)methyl]-3-methoxy-3-methylpiperazin-2-one is sourced from PubChem (CID 172716547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).