(3S)-5-chloro-3-methyl-2-[4-methyl-5-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-3H-isoindol-1-one

C24H25ClN6O2 — CID 155297858

IUPAC(3S)-5-chloro-3-methyl-2-[4-methyl-5-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-3H-isoindol-1-one
SMILESCc1c(N2CCN(C(=O)c3cnn(C)c3)CC2)cncc1N1C(=O)c2ccc(Cl)cc2[C@@H]1C
InChIInChI=1S/C24H25ClN6O2/c1-15-21(29-6-8-30(9-7-29)23(32)17-11-27-28(3)14-17)12-26-13-22(15)31-16(2)20-10-18(25)4-5-19(20)24(31)33/h4-5,10-14,16H,6-9H2,1-3H3/t16-/m0/s1
InChIKeyAMKIMSMBVXXQSM-INIZCTEOSA-N
MW464.96 g/mol
LogP3.46
Rot. Bonds3

About (3S)-5-chloro-3-methyl-2-[4-methyl-5-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-3H-isoindol-1-one

(3S)-5-chloro-3-methyl-2-[4-methyl-5-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-3H-isoindol-1-one (PubChem CID 155297858) has the molecular formula C24H25ClN6O2 and a molecular weight of 464.96 g/mol. Its IUPAC name is (3S)-5-chloro-3-methyl-2-[4-methyl-5-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-5-chloro-3-methyl-2-[4-methyl-5-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-3H-isoindol-1-one
PubChem CID155297858
Molecular FormulaC24H25ClN6O2
Molecular Weight464.96 g/mol
Exact Mass464.17
IUPAC Name(3S)-5-chloro-3-methyl-2-[4-methyl-5-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-3H-isoindol-1-one
SMILESCc1c(N2CCN(C(=O)c3cnn(C)c3)CC2)cncc1N1C(=O)c2ccc(Cl)cc2[C@@H]1C
InChIInChI=1S/C24H25ClN6O2/c1-15-21(29-6-8-30(9-7-29)23(32)17-11-27-28(3)14-17)12-26-13-22(15)31-16(2)20-10-18(25)4-5-19(20)24(31)33/h4-5,10-14,16H,6-9H2,1-3H3/t16-/m0/s1
InChIKeyAMKIMSMBVXXQSM-INIZCTEOSA-N
XLogP3.46
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.96
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-3-methyl-2-[4-methyl-5-[2-(1-methylpyrazole-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-pyridinyl]-3H-isoindol-1-one
CID 169004725
5-chloro-2-(6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl)-3-methyl-3H-isoindol-1-one
CID 154934904
[4-(3-amino-4-pyridinyl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 43462403
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 9183476
5-chloro-3,3-dimethyl-2-[5-[4-(1-propan-2-ylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one
CID 155297847
5-chloro-3,3-dimethyl-2-[5-[[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]amino]-3-pyridinyl]isoindol-1-one
CID 86294704
(4-methylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 60667533
[4-[7-(4-chlorophenyl)-5-methyl-[1,3]oxazolo[5,4-b]pyridin-2-yl]piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 172639866
[4-(4-methylphthalazin-1-yl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 172903220
(1-methylpyrazol-4-yl)-[4-(4-methylsulfonylphenyl)piperazin-1-yl]methanone
CID 172901753
[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 172900126
2-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 71873173

Frequently Asked Questions

What is the IUPAC name of (3S)-5-chloro-3-methyl-2-[4-methyl-5-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-3H-isoindol-1-one?
The IUPAC name of (3S)-5-chloro-3-methyl-2-[4-methyl-5-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-3H-isoindol-1-one (CID 155297858) is (3S)-5-chloro-3-methyl-2-[4-methyl-5-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-3H-isoindol-1-one.
What is the SMILES notation for (3S)-5-chloro-3-methyl-2-[4-methyl-5-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-3H-isoindol-1-one?
The canonical SMILES for (3S)-5-chloro-3-methyl-2-[4-methyl-5-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-3H-isoindol-1-one is Cc1c(N2CCN(C(=O)c3cnn(C)c3)CC2)cncc1N1C(=O)c2ccc(Cl)cc2[C@@H]1C.
What is the InChIKey of (3S)-5-chloro-3-methyl-2-[4-methyl-5-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-3H-isoindol-1-one?
The InChIKey is AMKIMSMBVXXQSM-INIZCTEOSA-N. The full InChI is InChI=1S/C24H25ClN6O2/c1-15-21(29-6-8-30(9-7-29)23(32)17-11-27-28(3)14-17)12-26-13-22(15)31-16(2)20-10-18(25)4-5-19(20)24(31)33/h4-5,10-14,16H,6-9H2,1-3H3/t16-/m0/s1.
What are the key properties of (3S)-5-chloro-3-methyl-2-[4-methyl-5-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-3H-isoindol-1-one?
(3S)-5-chloro-3-methyl-2-[4-methyl-5-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-3H-isoindol-1-one has a molecular weight of 464.96 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-chloro-3-methyl-2-[4-methyl-5-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-3H-isoindol-1-one is sourced from PubChem (CID 155297858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).