4-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidin-1-yl]-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-oxobutanamide

C24H36N4O3 — CID 167927836

IUPAC4-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidin-1-yl]-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-oxobutanamide
SMILESCC1CCN(c2ccc(NC(=O)CCC(=O)N3CCC(N4CCC(O)C4)C3)cc2)CC1
InChIInChI=1S/C24H36N4O3/c1-18-8-12-26(13-9-18)20-4-2-19(3-5-20)25-23(30)6-7-24(31)28-14-10-21(16-28)27-15-11-22(29)17-27/h2-5,18,21-22,29H,6-17H2,1H3,(H,25,30)
InChIKeyUTUSFRUDGZXPTC-UHFFFAOYSA-N
MW428.58 g/mol
LogP2.31
Rot. Bonds6

About 4-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidin-1-yl]-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-oxobutanamide

4-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidin-1-yl]-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-oxobutanamide (PubChem CID 167927836) has the molecular formula C24H36N4O3 and a molecular weight of 428.58 g/mol. Its IUPAC name is 4-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidin-1-yl]-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidin-1-yl]-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-oxobutanamide
PubChem CID167927836
Molecular FormulaC24H36N4O3
Molecular Weight428.58 g/mol
Exact Mass428.28
IUPAC Name4-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidin-1-yl]-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-oxobutanamide
SMILESCC1CCN(c2ccc(NC(=O)CCC(=O)N3CCC(N4CCC(O)C4)C3)cc2)CC1
InChIInChI=1S/C24H36N4O3/c1-18-8-12-26(13-9-18)20-4-2-19(3-5-20)25-23(30)6-7-24(31)28-14-10-21(16-28)27-15-11-22(29)17-27/h2-5,18,21-22,29H,6-17H2,1H3,(H,25,30)
InChIKeyUTUSFRUDGZXPTC-UHFFFAOYSA-N
XLogP2.31
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-methylpiperidin-1-yl)phenyl]-4-(3-methylpyrrolidin-1-yl)-4-oxobutanamide
CID 86897059
5-chloro-N-[4-(4-methylpiperidin-1-yl)phenyl]pentanamide
CID 43346973
3-(4-methylpiperidin-1-yl)-3-oxo-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 108942827
3-(3-methylbutylamino)-N-[4-(4-methylpiperidin-1-yl)phenyl]propanamide
CID 109032069
2-ethoxy-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 60668633
3-[cyclopropyl(methylsulfonyl)amino]-N-[4-(4-methylpiperidin-1-yl)phenyl]propanamide
CID 113136398
3-imidazo[1,5-a]pyridin-3-yl-N-[4-(4-methylpiperidin-1-yl)phenyl]propanamide
CID 110675073
N-[4-(4-methylpiperidin-1-yl)phenyl]-2-(propylamino)acetamide
CID 60672154
2-(4-acetylanilino)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 109009876
N-(4-methoxyphenyl)-3-[4-(4-methylpiperidin-1-yl)anilino]propanamide
CID 109039631
N-[4-(4-methylpiperidin-1-yl)phenyl]-3-(1,3-oxazol-4-yl)propanamide
CID 110679108
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-methylpiperidine-1-carbodithioate
CID 9032922

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidin-1-yl]-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-oxobutanamide?
The IUPAC name of 4-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidin-1-yl]-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-oxobutanamide (CID 167927836) is 4-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidin-1-yl]-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-oxobutanamide.
What is the SMILES notation for 4-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidin-1-yl]-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-oxobutanamide?
The canonical SMILES for 4-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidin-1-yl]-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-oxobutanamide is CC1CCN(c2ccc(NC(=O)CCC(=O)N3CCC(N4CCC(O)C4)C3)cc2)CC1.
What is the InChIKey of 4-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidin-1-yl]-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-oxobutanamide?
The InChIKey is UTUSFRUDGZXPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O3/c1-18-8-12-26(13-9-18)20-4-2-19(3-5-20)25-23(30)6-7-24(31)28-14-10-21(16-28)27-15-11-22(29)17-27/h2-5,18,21-22,29H,6-17H2,1H3,(H,25,30).
What are the key properties of 4-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidin-1-yl]-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-oxobutanamide?
4-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidin-1-yl]-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-oxobutanamide has a molecular weight of 428.58 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidin-1-yl]-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-oxobutanamide is sourced from PubChem (CID 167927836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).