[2-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone

C18H29N5O2 — CID 95896049

IUPAC[2-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN(C)C[C@@]1(O)CCN(c2cc(C(=O)N3CCN(C)CC3)ccn2)C1
InChIInChI=1S/C18H29N5O2/c1-20(2)13-18(25)5-7-23(14-18)16-12-15(4-6-19-16)17(24)22-10-8-21(3)9-11-22/h4,6,12,25H,5,7-11,13-14H2,1-3H3/t18-/m0/s1
InChIKeyJHMPIYNSHICFNZ-SFHVURJKSA-N
MW347.46 g/mol
LogP-0.03
Rot. Bonds4

About [2-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone

[2-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 95896049) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is [2-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID95896049
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name[2-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN(C)C[C@@]1(O)CCN(c2cc(C(=O)N3CCN(C)CC3)ccn2)C1
InChIInChI=1S/C18H29N5O2/c1-20(2)13-18(25)5-7-23(14-18)16-12-15(4-6-19-16)17(24)22-10-8-21(3)9-11-22/h4,6,12,25H,5,7-11,13-14H2,1-3H3/t18-/m0/s1
InChIKeyJHMPIYNSHICFNZ-SFHVURJKSA-N
XLogP-0.03
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Related Compounds

[2-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 164692926
[4-(furan-2-carbonyl)piperazin-1-yl]-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methanone
CID 109168568
2-(4-methylpiperazin-1-yl)pyridine-4-carboxylic acid
CID 6484238
[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone
CID 99931569
[(3S)-3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]-(3-pyrimidin-2-ylphenyl)methanone
CID 125155658
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methanone;dihydrochloride
CID 120659972
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109168489
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-pyridinyl]methanone
CID 109173959
[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(6-pyrazol-1-yl-3-pyridinyl)methanone
CID 125003277
4-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl]-1-ethylpyridin-2-one
CID 95720033
[2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 172667929
(4-methylpiperazin-1-yl)-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methanone
CID 109053532

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone (CID 95896049) is [2-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone is CN(C)C[C@@]1(O)CCN(c2cc(C(=O)N3CCN(C)CC3)ccn2)C1.
What is the InChIKey of [2-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is JHMPIYNSHICFNZ-SFHVURJKSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-20(2)13-18(25)5-7-23(14-18)16-12-15(4-6-19-16)17(24)22-10-8-21(3)9-11-22/h4,6,12,25H,5,7-11,13-14H2,1-3H3/t18-/m0/s1.
What are the key properties of [2-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
[2-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 347.46 g/mol, XLogP of -0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 95896049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).