4-butyl-3-(2,3-dihydropyrrol-1-yl)-1-imidazolidin-1-yl-2-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-4-pyrrolidin-1-yl-3-(1H-pyrrol-2-yl)piperidine

C30H44N10 — CID 141167220

IUPAC4-butyl-3-(2,3-dihydropyrrol-1-yl)-1-imidazolidin-1-yl-2-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-4-pyrrolidin-1-yl-3-(1H-pyrrol-2-yl)piperidine
SMILESCCCCC1(N2CCCC2)CCN(N2CCNC2)C(c2ccn[nH]2)(c2ncc[nH]2)C1(c1ccc[nH]1)N1C=CCC1
InChIInChI=1S/C30H44N10/c1-2-3-11-28(37-18-4-5-19-37)12-22-40(39-23-17-31-24-39)29(25-10-14-35-36-25,27-33-15-16-34-27)30(28,26-9-8-13-32-26)38-20-6-7-21-38/h6,8-10,13-16,20,31-32H,2-5,7,11-12,17-19,21-24H2,1H3,(H,33,34)(H,35,36)
InChIKeyWILXAJGPNDPDMK-UHFFFAOYSA-N
MW544.75 g/mol
LogP3.33
Rot. Bonds9

About 4-butyl-3-(2,3-dihydropyrrol-1-yl)-1-imidazolidin-1-yl-2-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-4-pyrrolidin-1-yl-3-(1H-pyrrol-2-yl)piperidine

4-butyl-3-(2,3-dihydropyrrol-1-yl)-1-imidazolidin-1-yl-2-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-4-pyrrolidin-1-yl-3-(1H-pyrrol-2-yl)piperidine (PubChem CID 141167220) has the molecular formula C30H44N10 and a molecular weight of 544.75 g/mol. Its IUPAC name is 4-butyl-3-(2,3-dihydropyrrol-1-yl)-1-imidazolidin-1-yl-2-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-4-pyrrolidin-1-yl-3-(1H-pyrrol-2-yl)piperidine.

Molecular Properties

Compound Name4-butyl-3-(2,3-dihydropyrrol-1-yl)-1-imidazolidin-1-yl-2-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-4-pyrrolidin-1-yl-3-(1H-pyrrol-2-yl)piperidine
PubChem CID141167220
Molecular FormulaC30H44N10
Molecular Weight544.75 g/mol
Exact Mass544.38
IUPAC Name4-butyl-3-(2,3-dihydropyrrol-1-yl)-1-imidazolidin-1-yl-2-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-4-pyrrolidin-1-yl-3-(1H-pyrrol-2-yl)piperidine
SMILESCCCCC1(N2CCCC2)CCN(N2CCNC2)C(c2ccn[nH]2)(c2ncc[nH]2)C1(c1ccc[nH]1)N1C=CCC1
InChIInChI=1S/C30H44N10/c1-2-3-11-28(37-18-4-5-19-37)12-22-40(39-23-17-31-24-39)29(25-10-14-35-36-25,27-33-15-16-34-27)30(28,26-9-8-13-32-26)38-20-6-7-21-38/h6,8-10,13-16,20,31-32H,2-5,7,11-12,17-19,21-24H2,1H3,(H,33,34)(H,35,36)
InChIKeyWILXAJGPNDPDMK-UHFFFAOYSA-N
XLogP3.33
TPSA98.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.75
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-((5-(2-(3-(4-(trifluoromethyl)-1H-imidazol-2-yl)-1H-pyrazol-4-yl)vinyl)pyridin-3-yl)methyl)ethanamine
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2-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-6-(1H-pyrazol-5-yl)pyrazine
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5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]-3-(1H-pyrazol-5-yl)pyrazin-2-amine
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4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-[(5-phenyl-1H-imidazol-2-yl)methyl]pyrimidine-2,4-diamine
CID 59757801
3-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 136491500
3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(1H-pyrazol-4-yl)-1H-pyrazolo[4,3-b]pyridine
CID 137038821
17-Methyl-3,8,11,12,13,17,21,28,29,34-decazaheptacyclo[22.5.2.12,5.110,13.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,19(32),20,22,24(31),25,27(30)-tridecaene
CID 147515509
N-[2-(1H-imidazol-5-yl)ethyl]-6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]pyridin-2-amine
CID 78054634
US11447505, Example E136
CID 165156574
3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-amine
CID 137647964
US11352340, Example 10
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US11352340, Example 12
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Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-(2,3-dihydropyrrol-1-yl)-1-imidazolidin-1-yl-2-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-4-pyrrolidin-1-yl-3-(1H-pyrrol-2-yl)piperidine?
The IUPAC name of 4-butyl-3-(2,3-dihydropyrrol-1-yl)-1-imidazolidin-1-yl-2-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-4-pyrrolidin-1-yl-3-(1H-pyrrol-2-yl)piperidine (CID 141167220) is 4-butyl-3-(2,3-dihydropyrrol-1-yl)-1-imidazolidin-1-yl-2-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-4-pyrrolidin-1-yl-3-(1H-pyrrol-2-yl)piperidine.
What is the SMILES notation for 4-butyl-3-(2,3-dihydropyrrol-1-yl)-1-imidazolidin-1-yl-2-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-4-pyrrolidin-1-yl-3-(1H-pyrrol-2-yl)piperidine?
The canonical SMILES for 4-butyl-3-(2,3-dihydropyrrol-1-yl)-1-imidazolidin-1-yl-2-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-4-pyrrolidin-1-yl-3-(1H-pyrrol-2-yl)piperidine is CCCCC1(N2CCCC2)CCN(N2CCNC2)C(c2ccn[nH]2)(c2ncc[nH]2)C1(c1ccc[nH]1)N1C=CCC1.
What is the InChIKey of 4-butyl-3-(2,3-dihydropyrrol-1-yl)-1-imidazolidin-1-yl-2-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-4-pyrrolidin-1-yl-3-(1H-pyrrol-2-yl)piperidine?
The InChIKey is WILXAJGPNDPDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N10/c1-2-3-11-28(37-18-4-5-19-37)12-22-40(39-23-17-31-24-39)29(25-10-14-35-36-25,27-33-15-16-34-27)30(28,26-9-8-13-32-26)38-20-6-7-21-38/h6,8-10,13-16,20,31-32H,2-5,7,11-12,17-19,21-24H2,1H3,(H,33,34)(H,35,36).
What are the key properties of 4-butyl-3-(2,3-dihydropyrrol-1-yl)-1-imidazolidin-1-yl-2-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-4-pyrrolidin-1-yl-3-(1H-pyrrol-2-yl)piperidine?
4-butyl-3-(2,3-dihydropyrrol-1-yl)-1-imidazolidin-1-yl-2-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-4-pyrrolidin-1-yl-3-(1H-pyrrol-2-yl)piperidine has a molecular weight of 544.75 g/mol, XLogP of 3.33, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-(2,3-dihydropyrrol-1-yl)-1-imidazolidin-1-yl-2-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-4-pyrrolidin-1-yl-3-(1H-pyrrol-2-yl)piperidine is sourced from PubChem (CID 141167220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).