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

C19H31ClN4O2 — CID 72922501

IUPAC(4-chloro-1-methylpyrrol-2-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
SMILESCN1CCN([C@H]2CCN(C(=O)c3cc(Cl)cn3C)C[C@H]2CCCO)CC1
InChIInChI=1S/C19H31ClN4O2/c1-21-7-9-23(10-8-21)17-5-6-24(13-15(17)4-3-11-25)19(26)18-12-16(20)14-22(18)2/h12,14-15,17,25H,3-11,13H2,1-2H3/t15-,17+/m1/s1
InChIKeyDQNOGLUVSKMPNH-WBVHZDCISA-N
MW382.94 g/mol
LogP1.53
Rot. Bonds5

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

(4-chloro-1-methylpyrrol-2-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone (PubChem CID 72922501) has the molecular formula C19H31ClN4O2 and a molecular weight of 382.94 g/mol. Its IUPAC name is (4-chloro-1-methylpyrrol-2-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1-methylpyrrol-2-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
PubChem CID72922501
Molecular FormulaC19H31ClN4O2
Molecular Weight382.94 g/mol
Exact Mass382.21
IUPAC Name(4-chloro-1-methylpyrrol-2-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
SMILESCN1CCN([C@H]2CCN(C(=O)c3cc(Cl)cn3C)C[C@H]2CCCO)CC1
InChIInChI=1S/C19H31ClN4O2/c1-21-7-9-23(10-8-21)17-5-6-24(13-15(17)4-3-11-25)19(26)18-12-16(20)14-22(18)2/h12,14-15,17,25H,3-11,13H2,1-2H3/t15-,17+/m1/s1
InChIKeyDQNOGLUVSKMPNH-WBVHZDCISA-N
XLogP1.53
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.94
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3R,4S)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72848708
[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(4-methylphenyl)methanone
CID 133109723
(4-chloro-3-fluorophenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72880100
(2,5-difluorophenyl)-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 133129204
1,3-benzodioxol-5-yl-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72913836
(4-hydroxy-3-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72871956
(3-hydroxy-4-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72858429
2-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-6-methylpyran-4-one
CID 133129709
(2,3-difluoro-4-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72917357
(2-hydroxy-4-methoxyphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72874247
(3,5-difluoro-2-pyridinyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72872367
[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 72933270

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-methylpyrrol-2-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
The IUPAC name of (4-chloro-1-methylpyrrol-2-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone (CID 72922501) is (4-chloro-1-methylpyrrol-2-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-1-methylpyrrol-2-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for (4-chloro-1-methylpyrrol-2-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone is CN1CCN([C@H]2CCN(C(=O)c3cc(Cl)cn3C)C[C@H]2CCCO)CC1.
What is the InChIKey of (4-chloro-1-methylpyrrol-2-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
The InChIKey is DQNOGLUVSKMPNH-WBVHZDCISA-N. The full InChI is InChI=1S/C19H31ClN4O2/c1-21-7-9-23(10-8-21)17-5-6-24(13-15(17)4-3-11-25)19(26)18-12-16(20)14-22(18)2/h12,14-15,17,25H,3-11,13H2,1-2H3/t15-,17+/m1/s1.
What are the key properties of (4-chloro-1-methylpyrrol-2-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
(4-chloro-1-methylpyrrol-2-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone has a molecular weight of 382.94 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-methylpyrrol-2-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 72922501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).