3-[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one

C22H28N4O3 — CID 36548987

IUPAC3-[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one
SMILESC[C@H]1CCCCN1C(=O)CN1CCN(C(=O)c2cc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C22H28N4O3/c1-16-6-4-5-9-26(16)20(27)15-24-10-12-25(13-11-24)22(29)19-14-17-7-2-3-8-18(17)21(28)23-19/h2-3,7-8,14,16H,4-6,9-13,15H2,1H3,(H,23,28)/t16-/m0/s1
InChIKeyRROSVFICRVSJDB-INIZCTEOSA-N
MW396.49 g/mol
LogP1.69
Rot. Bonds3

About 3-[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one

3-[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one (PubChem CID 36548987) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one
PubChem CID36548987
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name3-[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one
SMILESC[C@H]1CCCCN1C(=O)CN1CCN(C(=O)c2cc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C22H28N4O3/c1-16-6-4-5-9-26(16)20(27)15-24-10-12-25(13-11-24)22(29)19-14-17-7-2-3-8-18(17)21(28)23-19/h2-3,7-8,14,16H,4-6,9-13,15H2,1H3,(H,23,28)/t16-/m0/s1
InChIKeyRROSVFICRVSJDB-INIZCTEOSA-N
XLogP1.69
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one?
The IUPAC name of 3-[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one (CID 36548987) is 3-[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one is C[C@H]1CCCCN1C(=O)CN1CCN(C(=O)c2cc3ccccc3c(=O)[nH]2)CC1.
What is the InChIKey of 3-[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one?
The InChIKey is RROSVFICRVSJDB-INIZCTEOSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-16-6-4-5-9-26(16)20(27)15-24-10-12-25(13-11-24)22(29)19-14-17-7-2-3-8-18(17)21(28)23-19/h2-3,7-8,14,16H,4-6,9-13,15H2,1H3,(H,23,28)/t16-/m0/s1.
What are the key properties of 3-[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one?
3-[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one has a molecular weight of 396.49 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 36548987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).