[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]methanone

C18H24N4O2 — CID 95607277

IUPAC[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]methanone
SMILESC[C@H](O)CN1CCN(C(=O)c2cccn2Cc2ccncc2)CC1
InChIInChI=1S/C18H24N4O2/c1-15(23)13-20-9-11-21(12-10-20)18(24)17-3-2-8-22(17)14-16-4-6-19-7-5-16/h2-8,15,23H,9-14H2,1H3/t15-/m0/s1
InChIKeyRXCRMZOVMZUGAV-HNNXBMFYSA-N
MW328.42 g/mol
LogP1.07
Rot. Bonds5

About [4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]methanone

[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]methanone (PubChem CID 95607277) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is [4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]methanone.

Molecular Properties

Compound Name[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]methanone
PubChem CID95607277
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]methanone
SMILESC[C@H](O)CN1CCN(C(=O)c2cccn2Cc2ccncc2)CC1
InChIInChI=1S/C18H24N4O2/c1-15(23)13-20-9-11-21(12-10-20)18(24)17-3-2-8-22(17)14-16-4-6-19-7-5-16/h2-8,15,23H,9-14H2,1H3/t15-/m0/s1
InChIKeyRXCRMZOVMZUGAV-HNNXBMFYSA-N
XLogP1.07
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]methanone with MolForge

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Related Compounds

1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone
CID 79106384
[4-(2-hydroxypropyl)piperazin-1-yl]-[4-(pyrazol-1-ylmethyl)phenyl]methanone
CID 56802463
2-[2-[4-(2-methylpropyl)piperazine-1-carbonyl]pyrrol-1-yl]acetic acid
CID 79322304
[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-(3-phenylimidazol-4-yl)methanone
CID 95606856
[4-(2-hydroxypropyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 82120170
(1-benzylpyrrol-2-yl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone
CID 55682961
[(3R)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]methanone
CID 95285064
(4-chloro-1-methylpyrrol-2-yl)-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95353536
N-[1-(2-methylpropyl)pyrazol-3-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 166286991
(2S,3R)-3-[4-[(2S)-2-hydroxypropyl]-7-(pyridin-4-ylmethyl)-1,4,7-triazonan-1-yl]butane-1,2,4-triol
CID 165144538
[4-(benzenesulfonyl)piperazin-1-yl]-(1-benzylpyrrol-2-yl)methanone
CID 55561349
(2-bromophenyl)-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 56779831

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]methanone?
The IUPAC name of [4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]methanone (CID 95607277) is [4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]methanone.
What is the SMILES notation for [4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]methanone?
The canonical SMILES for [4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]methanone is C[C@H](O)CN1CCN(C(=O)c2cccn2Cc2ccncc2)CC1.
What is the InChIKey of [4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]methanone?
The InChIKey is RXCRMZOVMZUGAV-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-15(23)13-20-9-11-21(12-10-20)18(24)17-3-2-8-22(17)14-16-4-6-19-7-5-16/h2-8,15,23H,9-14H2,1H3/t15-/m0/s1.
What are the key properties of [4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]methanone?
[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]methanone has a molecular weight of 328.42 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]methanone is sourced from PubChem (CID 95607277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).