[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-[(2S)-2-methyl-2,3-dihydro-1H-pyrrol-5-yl]-1H-pyrrol-2-yl]phenoxy]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone

C30H37N5O4 — CID 141247771

IUPAC[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-[(2S)-2-methyl-2,3-dihydro-1H-pyrrol-5-yl]-1H-pyrrol-2-yl]phenoxy]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(C(=O)N3CCN(C)CC3)nc2)cc(-c2ccc(C3=CC[C@H](C)N3)[nH]2)c1
InChIInChI=1S/C30H37N5O4/c1-20-5-7-27(32-20)28-10-9-26(33-28)22-15-24(38-21(2)19-37-4)17-25(16-22)39-23-6-8-29(31-18-23)30(36)35-13-11-34(3)12-14-35/h6-10,15-18,20-21,32-33H,5,11-14,19H2,1-4H3/t20-,21-/m0/s1
InChIKeyYUVUGNRRKSQMMQ-SFTDATJTSA-N
MW531.66 g/mol
LogP4.39
Rot. Bonds9

About [5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-[(2S)-2-methyl-2,3-dihydro-1H-pyrrol-5-yl]-1H-pyrrol-2-yl]phenoxy]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone

[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-[(2S)-2-methyl-2,3-dihydro-1H-pyrrol-5-yl]-1H-pyrrol-2-yl]phenoxy]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 141247771) has the molecular formula C30H37N5O4 and a molecular weight of 531.66 g/mol. Its IUPAC name is [5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-[(2S)-2-methyl-2,3-dihydro-1H-pyrrol-5-yl]-1H-pyrrol-2-yl]phenoxy]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-[(2S)-2-methyl-2,3-dihydro-1H-pyrrol-5-yl]-1H-pyrrol-2-yl]phenoxy]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID141247771
Molecular FormulaC30H37N5O4
Molecular Weight531.66 g/mol
Exact Mass531.28
IUPAC Name[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-[(2S)-2-methyl-2,3-dihydro-1H-pyrrol-5-yl]-1H-pyrrol-2-yl]phenoxy]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(C(=O)N3CCN(C)CC3)nc2)cc(-c2ccc(C3=CC[C@H](C)N3)[nH]2)c1
InChIInChI=1S/C30H37N5O4/c1-20-5-7-27(32-20)28-10-9-26(33-28)22-15-24(38-21(2)19-37-4)17-25(16-22)39-23-6-8-29(31-18-23)30(36)35-13-11-34(3)12-14-35/h6-10,15-18,20-21,32-33H,5,11-14,19H2,1-4H3/t20-,21-/m0/s1
InChIKeyYUVUGNRRKSQMMQ-SFTDATJTSA-N
XLogP4.39
TPSA91.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.66
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-[(2S)-2-methyl-2,3-dihydro-1H-pyrrol-5-yl]-1H-pyrrol-2-yl]phenoxy]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Related Compounds

(2S)-2-[3-[5-[(2S)-2-methyl-2,3-dihydro-1H-pyrrol-5-yl]-1H-pyrrol-2-yl]-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenoxy]propan-1-ol
CID 141247755
[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 58065509
[(2R)-5-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(6-methylsulfonyl-3-pyridinyl)oxy]phenyl]-1H-pyrrol-2-yl]-2,3-dihydro-1H-pyrrol-2-yl]methanol
CID 141247710
methyl 5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]pyridine-2-carboxylate
CID 66682510
3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-(1-methoxypropan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide
CID 69085165
[5-[3-(1-fluoropropan-2-yloxy)-5-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 70867391
3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide
CID 143391741
azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]methanone
CID 141247681
5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]pyrazine-2-carboxylic acid
CID 66682402
3-(1-methoxypropan-2-yloxy)-5-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-N-(1,3-thiazol-2-yl)benzamide
CID 72992298
3-[2-(azetidine-1-carbonyl)pyrimidin-5-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid
CID 58180402
3-[4-(azetidine-1-carbonyl)phenoxy]-5-(1-methoxypropan-2-yloxy)benzoic acid
CID 122417329

Frequently Asked Questions

What is the IUPAC name of [5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-[(2S)-2-methyl-2,3-dihydro-1H-pyrrol-5-yl]-1H-pyrrol-2-yl]phenoxy]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-[(2S)-2-methyl-2,3-dihydro-1H-pyrrol-5-yl]-1H-pyrrol-2-yl]phenoxy]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone (CID 141247771) is [5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-[(2S)-2-methyl-2,3-dihydro-1H-pyrrol-5-yl]-1H-pyrrol-2-yl]phenoxy]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-[(2S)-2-methyl-2,3-dihydro-1H-pyrrol-5-yl]-1H-pyrrol-2-yl]phenoxy]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-[(2S)-2-methyl-2,3-dihydro-1H-pyrrol-5-yl]-1H-pyrrol-2-yl]phenoxy]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone is COC[C@H](C)Oc1cc(Oc2ccc(C(=O)N3CCN(C)CC3)nc2)cc(-c2ccc(C3=CC[C@H](C)N3)[nH]2)c1.
What is the InChIKey of [5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-[(2S)-2-methyl-2,3-dihydro-1H-pyrrol-5-yl]-1H-pyrrol-2-yl]phenoxy]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is YUVUGNRRKSQMMQ-SFTDATJTSA-N. The full InChI is InChI=1S/C30H37N5O4/c1-20-5-7-27(32-20)28-10-9-26(33-28)22-15-24(38-21(2)19-37-4)17-25(16-22)39-23-6-8-29(31-18-23)30(36)35-13-11-34(3)12-14-35/h6-10,15-18,20-21,32-33H,5,11-14,19H2,1-4H3/t20-,21-/m0/s1.
What are the key properties of [5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-[(2S)-2-methyl-2,3-dihydro-1H-pyrrol-5-yl]-1H-pyrrol-2-yl]phenoxy]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-[(2S)-2-methyl-2,3-dihydro-1H-pyrrol-5-yl]-1H-pyrrol-2-yl]phenoxy]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 531.66 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-[(2S)-2-methyl-2,3-dihydro-1H-pyrrol-5-yl]-1H-pyrrol-2-yl]phenoxy]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 141247771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).