[1-[4-[bis(pyridin-2-ylmethyl)amino]butanoyl]pyrrolidin-2-yl]boronic acid;carbanide;methanone;rhenium

C23H32BN4O5Re-3 — CID 162297651

IUPAC[1-[4-[bis(pyridin-2-ylmethyl)amino]butanoyl]pyrrolidin-2-yl]boronic acid;carbanide;methanone;rhenium
SMILESO=C(CCCN(Cc1ccccn1)Cc1ccccn1)N1CCCC1B(O)O.[CH-]=O.[CH-]=O.[CH3-].[Re]
InChIInChI=1S/C20H27BN4O3.2CHO.CH3.Re/c26-20(25-14-5-9-19(25)21(27)28)10-6-13-24(15-17-7-1-3-11-22-17)16-18-8-2-4-12-23-18;2*1-2;;/h1-4,7-8,11-12,19,27-28H,5-6,9-10,13-16H2;2*1H;1H3;/q;3*-1;
InChIKeyMCOOIIAVTHQSGQ-UHFFFAOYSA-N
MW641.55 g/mol
LogP1.16
Rot. Bonds9

About [1-[4-[bis(pyridin-2-ylmethyl)amino]butanoyl]pyrrolidin-2-yl]boronic acid;carbanide;methanone;rhenium

[1-[4-[bis(pyridin-2-ylmethyl)amino]butanoyl]pyrrolidin-2-yl]boronic acid;carbanide;methanone;rhenium (PubChem CID 162297651) has the molecular formula C23H32BN4O5Re-3 and a molecular weight of 641.55 g/mol. Its IUPAC name is [1-[4-[bis(pyridin-2-ylmethyl)amino]butanoyl]pyrrolidin-2-yl]boronic acid;carbanide;methanone;rhenium.

Molecular Properties

Compound Name[1-[4-[bis(pyridin-2-ylmethyl)amino]butanoyl]pyrrolidin-2-yl]boronic acid;carbanide;methanone;rhenium
PubChem CID162297651
Molecular FormulaC23H32BN4O5Re-3
Molecular Weight641.55 g/mol
Exact Mass642.20
IUPAC Name[1-[4-[bis(pyridin-2-ylmethyl)amino]butanoyl]pyrrolidin-2-yl]boronic acid;carbanide;methanone;rhenium
SMILESO=C(CCCN(Cc1ccccn1)Cc1ccccn1)N1CCCC1B(O)O.[CH-]=O.[CH-]=O.[CH3-].[Re]
InChIInChI=1S/C20H27BN4O3.2CHO.CH3.Re/c26-20(25-14-5-9-19(25)21(27)28)10-6-13-24(15-17-7-1-3-11-22-17)16-18-8-2-4-12-23-18;2*1-2;;/h1-4,7-8,11-12,19,27-28H,5-6,9-10,13-16H2;2*1H;1H3;/q;3*-1;
InChIKeyMCOOIIAVTHQSGQ-UHFFFAOYSA-N
XLogP1.16
TPSA123.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.55
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[1-[2-[6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoylamino]acetyl]pyrrolidin-2-yl]boronic acid;methanone;rhenium
CID 140654706
1-[(4aR,6R,8aR)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-pyridin-2-ylbutan-1-one
CID 97213186
1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-4-pyridin-2-ylbutan-1-one
CID 95339985
methyl 6-[bis(pyridin-2-ylmethyl)amino]hexanoate
CID 138976785
2-[3-[bis(pyridin-2-ylmethyl)amino]propoxy]acetic acid
CID 101459519
8-[bis(pyridin-2-ylmethyl)amino]octanoic acid
CID 67061848
6-[ethyl(pyridin-2-ylmethyl)amino]hexan-3-one
CID 106801535
1-[(2R)-2-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95842154
(2S)-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-2-carboxylic acid
CID 81453761
2-[[6-(4-benzylpiperidin-1-yl)hexyl-(pyridin-2-ylmethyl)amino]methyl]phenol;methanone;rhenium
CID 140598270
1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-pyridin-2-ylbutan-1-one
CID 95321611
3-[methyl(pyridin-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one
CID 55085672

Frequently Asked Questions

What is the IUPAC name of [1-[4-[bis(pyridin-2-ylmethyl)amino]butanoyl]pyrrolidin-2-yl]boronic acid;carbanide;methanone;rhenium?
The IUPAC name of [1-[4-[bis(pyridin-2-ylmethyl)amino]butanoyl]pyrrolidin-2-yl]boronic acid;carbanide;methanone;rhenium (CID 162297651) is [1-[4-[bis(pyridin-2-ylmethyl)amino]butanoyl]pyrrolidin-2-yl]boronic acid;carbanide;methanone;rhenium.
What is the SMILES notation for [1-[4-[bis(pyridin-2-ylmethyl)amino]butanoyl]pyrrolidin-2-yl]boronic acid;carbanide;methanone;rhenium?
The canonical SMILES for [1-[4-[bis(pyridin-2-ylmethyl)amino]butanoyl]pyrrolidin-2-yl]boronic acid;carbanide;methanone;rhenium is O=C(CCCN(Cc1ccccn1)Cc1ccccn1)N1CCCC1B(O)O.[CH-]=O.[CH-]=O.[CH3-].[Re].
What is the InChIKey of [1-[4-[bis(pyridin-2-ylmethyl)amino]butanoyl]pyrrolidin-2-yl]boronic acid;carbanide;methanone;rhenium?
The InChIKey is MCOOIIAVTHQSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BN4O3.2CHO.CH3.Re/c26-20(25-14-5-9-19(25)21(27)28)10-6-13-24(15-17-7-1-3-11-22-17)16-18-8-2-4-12-23-18;2*1-2;;/h1-4,7-8,11-12,19,27-28H,5-6,9-10,13-16H2;2*1H;1H3;/q;3*-1;.
What are the key properties of [1-[4-[bis(pyridin-2-ylmethyl)amino]butanoyl]pyrrolidin-2-yl]boronic acid;carbanide;methanone;rhenium?
[1-[4-[bis(pyridin-2-ylmethyl)amino]butanoyl]pyrrolidin-2-yl]boronic acid;carbanide;methanone;rhenium has a molecular weight of 641.55 g/mol, XLogP of 1.16, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[bis(pyridin-2-ylmethyl)amino]butanoyl]pyrrolidin-2-yl]boronic acid;carbanide;methanone;rhenium is sourced from PubChem (CID 162297651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).