[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-isoquinolin-1-ylmethanone

C23H32N4O2 — CID 72903051

IUPAC[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-isoquinolin-1-ylmethanone
SMILESCN1CCN([C@H]2CCN(C(=O)c3nccc4ccccc34)C[C@H]2CCCO)CC1
InChIInChI=1S/C23H32N4O2/c1-25-12-14-26(15-13-25)21-9-11-27(17-19(21)6-4-16-28)23(29)22-20-7-3-2-5-18(20)8-10-24-22/h2-3,5,7-8,10,19,21,28H,4,6,9,11-17H2,1H3/t19-,21+/m1/s1
InChIKeyKCOAPRRADLVDJB-CTNGQTDRSA-N
MW396.54 g/mol
LogP2.09
Rot. Bonds5

About [(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-isoquinolin-1-ylmethanone

[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-isoquinolin-1-ylmethanone (PubChem CID 72903051) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is [(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-isoquinolin-1-ylmethanone.

Molecular Properties

Compound Name[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-isoquinolin-1-ylmethanone
PubChem CID72903051
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-isoquinolin-1-ylmethanone
SMILESCN1CCN([C@H]2CCN(C(=O)c3nccc4ccccc34)C[C@H]2CCCO)CC1
InChIInChI=1S/C23H32N4O2/c1-25-12-14-26(15-13-25)21-9-11-27(17-19(21)6-4-16-28)23(29)22-20-7-3-2-5-18(20)8-10-24-22/h2-3,5,7-8,10,19,21,28H,4,6,9,11-17H2,1H3/t19-,21+/m1/s1
InChIKeyKCOAPRRADLVDJB-CTNGQTDRSA-N
XLogP2.09
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-isoquinolin-1-ylmethanone with MolForge

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Related Compounds

[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(3-hydroxy-2-pyridinyl)methanone
CID 133126884
[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone
CID 133110896
(3,5-difluoro-2-pyridinyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72872367
[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(4-methylphenyl)methanone
CID 133109723
[2-(dimethylamino)phenyl]-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72932736
1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-indazol-2-ylethanone
CID 72847968
(2,3-difluoro-4-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72917357
(4-hydroxy-3-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72871956
(5-ethyl-4-methyl-1H-pyrazol-3-yl)-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 133128550
(3-hydroxy-4-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72858429
[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 72933270
(2,5-difluorophenyl)-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 133129204

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-isoquinolin-1-ylmethanone?
The IUPAC name of [(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-isoquinolin-1-ylmethanone (CID 72903051) is [(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-isoquinolin-1-ylmethanone.
What is the SMILES notation for [(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-isoquinolin-1-ylmethanone?
The canonical SMILES for [(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-isoquinolin-1-ylmethanone is CN1CCN([C@H]2CCN(C(=O)c3nccc4ccccc34)C[C@H]2CCCO)CC1.
What is the InChIKey of [(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-isoquinolin-1-ylmethanone?
The InChIKey is KCOAPRRADLVDJB-CTNGQTDRSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-25-12-14-26(15-13-25)21-9-11-27(17-19(21)6-4-16-28)23(29)22-20-7-3-2-5-18(20)8-10-24-22/h2-3,5,7-8,10,19,21,28H,4,6,9,11-17H2,1H3/t19-,21+/m1/s1.
What are the key properties of [(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-isoquinolin-1-ylmethanone?
[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-isoquinolin-1-ylmethanone has a molecular weight of 396.54 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-isoquinolin-1-ylmethanone is sourced from PubChem (CID 72903051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).