(3S)-1-[4-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]-N-[3-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]piperidine-3-carboxamide

C31H34N6O3 — CID 169450087

IUPAC(3S)-1-[4-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]-N-[3-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]piperidine-3-carboxamide
SMILESCN1CCN(c2ccnc(C(=O)N3CCC[C@H](C(=O)Nc4cccc(-c5ccc6c(c5)C(=O)NC6)c4)C3)c2)CC1
InChIInChI=1S/C31H34N6O3/c1-35-12-14-36(15-13-35)26-9-10-32-28(18-26)31(40)37-11-3-5-24(20-37)29(38)34-25-6-2-4-21(16-25)22-7-8-23-19-33-30(39)27(23)17-22/h2,4,6-10,16-18,24H,3,5,11-15,19-20H2,1H3,(H,33,39)(H,34,38)/t24-/m0/s1
InChIKeyOYWGFOXQBJYTIR-DEOSSOPVSA-N
MW538.65 g/mol
LogP3.23
Rot. Bonds5

About (3S)-1-[4-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]-N-[3-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]piperidine-3-carboxamide

(3S)-1-[4-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]-N-[3-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]piperidine-3-carboxamide (PubChem CID 169450087) has the molecular formula C31H34N6O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is (3S)-1-[4-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]-N-[3-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[4-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]-N-[3-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]piperidine-3-carboxamide
PubChem CID169450087
Molecular FormulaC31H34N6O3
Molecular Weight538.65 g/mol
Exact Mass538.27
IUPAC Name(3S)-1-[4-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]-N-[3-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]piperidine-3-carboxamide
SMILESCN1CCN(c2ccnc(C(=O)N3CCC[C@H](C(=O)Nc4cccc(-c5ccc6c(c5)C(=O)NC6)c4)C3)c2)CC1
InChIInChI=1S/C31H34N6O3/c1-35-12-14-36(15-13-35)26-9-10-32-28(18-26)31(40)37-11-3-5-24(20-37)29(38)34-25-6-2-4-21(16-25)22-7-8-23-19-33-30(39)27(23)17-22/h2,4,6-10,16-18,24H,3,5,11-15,19-20H2,1H3,(H,33,39)(H,34,38)/t24-/m0/s1
InChIKeyOYWGFOXQBJYTIR-DEOSSOPVSA-N
XLogP3.23
TPSA97.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]-N-[3-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[4-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]-N-[3-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]piperidine-3-carboxamide (CID 169450087) is (3S)-1-[4-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]-N-[3-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[4-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]-N-[3-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[4-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]-N-[3-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]piperidine-3-carboxamide is CN1CCN(c2ccnc(C(=O)N3CCC[C@H](C(=O)Nc4cccc(-c5ccc6c(c5)C(=O)NC6)c4)C3)c2)CC1.
What is the InChIKey of (3S)-1-[4-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]-N-[3-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]piperidine-3-carboxamide?
The InChIKey is OYWGFOXQBJYTIR-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H34N6O3/c1-35-12-14-36(15-13-35)26-9-10-32-28(18-26)31(40)37-11-3-5-24(20-37)29(38)34-25-6-2-4-21(16-25)22-7-8-23-19-33-30(39)27(23)17-22/h2,4,6-10,16-18,24H,3,5,11-15,19-20H2,1H3,(H,33,39)(H,34,38)/t24-/m0/s1.
What are the key properties of (3S)-1-[4-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]-N-[3-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]piperidine-3-carboxamide?
(3S)-1-[4-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]-N-[3-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]piperidine-3-carboxamide has a molecular weight of 538.65 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]-N-[3-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 169450087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).