[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone

C20H33N5O2 — CID 133110896

IUPAC[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone
SMILESCNc1cc(C(=O)N2CC[C@@H](N3CCN(C)CC3)[C@@H](CCCO)C2)ccn1
InChIInChI=1S/C20H33N5O2/c1-21-19-14-16(5-7-22-19)20(27)25-8-6-18(17(15-25)4-3-13-26)24-11-9-23(2)10-12-24/h5,7,14,17-18,26H,3-4,6,8-13,15H2,1-2H3,(H,21,22)/t17-,18+/m0/s1
InChIKeyUFFTYKFALSWGBB-ZWKOTPCHSA-N
MW375.52 g/mol
LogP0.97
Rot. Bonds6

About [(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone

[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone (PubChem CID 133110896) has the molecular formula C20H33N5O2 and a molecular weight of 375.52 g/mol. Its IUPAC name is [(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone.

Molecular Properties

Compound Name[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone
PubChem CID133110896
Molecular FormulaC20H33N5O2
Molecular Weight375.52 g/mol
Exact Mass375.26
IUPAC Name[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone
SMILESCNc1cc(C(=O)N2CC[C@@H](N3CCN(C)CC3)[C@@H](CCCO)C2)ccn1
InChIInChI=1S/C20H33N5O2/c1-21-19-14-16(5-7-22-19)20(27)25-8-6-18(17(15-25)4-3-13-26)24-11-9-23(2)10-12-24/h5,7,14,17-18,26H,3-4,6,8-13,15H2,1-2H3,(H,21,22)/t17-,18+/m0/s1
InChIKeyUFFTYKFALSWGBB-ZWKOTPCHSA-N
XLogP0.97
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone with MolForge

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Related Compounds

(4-hydroxy-3-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72871956
[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(4-methylphenyl)methanone
CID 133109723
(3-hydroxy-4-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72858429
1,3-benzodioxol-5-yl-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72913836
(4-chloro-3-fluorophenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72880100
[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-isoquinolin-1-ylmethanone
CID 72903051
[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(3-hydroxy-2-pyridinyl)methanone
CID 133126884
(3,5-difluoro-2-pyridinyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72872367
(2,5-difluorophenyl)-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 133129204
[2-(methylamino)-4-pyridinyl]-(3-methylpyrrolidin-1-yl)methanone
CID 62181147
(2,3-difluoro-4-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72917357
(4-chloro-1-methylpyrrol-2-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72922501

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone?
The IUPAC name of [(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone (CID 133110896) is [(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone.
What is the SMILES notation for [(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone?
The canonical SMILES for [(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone is CNc1cc(C(=O)N2CC[C@@H](N3CCN(C)CC3)[C@@H](CCCO)C2)ccn1.
What is the InChIKey of [(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone?
The InChIKey is UFFTYKFALSWGBB-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H33N5O2/c1-21-19-14-16(5-7-22-19)20(27)25-8-6-18(17(15-25)4-3-13-26)24-11-9-23(2)10-12-24/h5,7,14,17-18,26H,3-4,6,8-13,15H2,1-2H3,(H,21,22)/t17-,18+/m0/s1.
What are the key properties of [(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone?
[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone has a molecular weight of 375.52 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone is sourced from PubChem (CID 133110896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).