[4-[4-(3-cyclodecyl-1-methylpyrazolidin-4-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone

C35H48N4O3 — CID 155197000

IUPAC[4-[4-(3-cyclodecyl-1-methylpyrazolidin-4-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
SMILESCN1CC(c2ccc(-c3ccc(C(=O)N4CCN(C(=O)C5(O)CC5)CC4)cc3)cc2)C(C2CCCCCCCCC2)N1
InChIInChI=1S/C35H48N4O3/c1-37-25-31(32(36-37)29-9-7-5-3-2-4-6-8-10-29)28-15-11-26(12-16-28)27-13-17-30(18-14-27)33(40)38-21-23-39(24-22-38)34(41)35(42)19-20-35/h11-18,29,31-32,36,42H,2-10,19-25H2,1H3
InChIKeyGBHKBYPRMDXCAE-UHFFFAOYSA-N
MW572.79 g/mol
LogP5.21
Rot. Bonds5

About [4-[4-(3-cyclodecyl-1-methylpyrazolidin-4-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone

[4-[4-(3-cyclodecyl-1-methylpyrazolidin-4-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone (PubChem CID 155197000) has the molecular formula C35H48N4O3 and a molecular weight of 572.79 g/mol. Its IUPAC name is [4-[4-(3-cyclodecyl-1-methylpyrazolidin-4-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[4-(3-cyclodecyl-1-methylpyrazolidin-4-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
PubChem CID155197000
Molecular FormulaC35H48N4O3
Molecular Weight572.79 g/mol
Exact Mass572.37
IUPAC Name[4-[4-(3-cyclodecyl-1-methylpyrazolidin-4-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
SMILESCN1CC(c2ccc(-c3ccc(C(=O)N4CCN(C(=O)C5(O)CC5)CC4)cc3)cc2)C(C2CCCCCCCCC2)N1
InChIInChI=1S/C35H48N4O3/c1-37-25-31(32(36-37)29-9-7-5-3-2-4-6-8-10-29)28-15-11-26(12-16-28)27-13-17-30(18-14-27)33(40)38-21-23-39(24-22-38)34(41)35(42)19-20-35/h11-18,29,31-32,36,42H,2-10,19-25H2,1H3
InChIKeyGBHKBYPRMDXCAE-UHFFFAOYSA-N
XLogP5.21
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.79
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 86275791
[4-(3-amino-4-cycloundecyl-1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 146244640
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-(3-hydroxy-1-methyl-2,3-dihydroindazol-6-yl)phenyl]methanone
CID 118639650
[4-(1-hydroxycyclopentanecarbonyl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 86275794
N-[3-[4-[4-(1-hydroxycyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]phenyl]cyclohexanecarboxamide
CID 118633902
N-[4-[4-[4-(1-hydroxycyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]phenyl]cyclopropanecarboxamide
CID 118633911
[4-[3-(4-cyclooctyl-5-methyl-1,2,4-oxadiazolidin-3-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 146199112
1-[4-(4-cyclohexylbenzoyl)piperazin-1-yl]ethanone
CID 110761379
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-[4-(1-methyltriazol-4-yl)phenyl]phenyl]methanone
CID 118621731
[4-(7a-cyclononyl-1,2,3,3a,4,5,6,7-octahydrobenzimidazol-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 146244622
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-(1-methylindazol-5-yl)phenyl]methanone
CID 118621508
[4-(3-tert-butyl-5-methylphenyl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 159086261

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-cyclodecyl-1-methylpyrazolidin-4-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[4-(3-cyclodecyl-1-methylpyrazolidin-4-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone (CID 155197000) is [4-[4-(3-cyclodecyl-1-methylpyrazolidin-4-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[4-(3-cyclodecyl-1-methylpyrazolidin-4-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[4-(3-cyclodecyl-1-methylpyrazolidin-4-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone is CN1CC(c2ccc(-c3ccc(C(=O)N4CCN(C(=O)C5(O)CC5)CC4)cc3)cc2)C(C2CCCCCCCCC2)N1.
What is the InChIKey of [4-[4-(3-cyclodecyl-1-methylpyrazolidin-4-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The InChIKey is GBHKBYPRMDXCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N4O3/c1-37-25-31(32(36-37)29-9-7-5-3-2-4-6-8-10-29)28-15-11-26(12-16-28)27-13-17-30(18-14-27)33(40)38-21-23-39(24-22-38)34(41)35(42)19-20-35/h11-18,29,31-32,36,42H,2-10,19-25H2,1H3.
What are the key properties of [4-[4-(3-cyclodecyl-1-methylpyrazolidin-4-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
[4-[4-(3-cyclodecyl-1-methylpyrazolidin-4-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone has a molecular weight of 572.79 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-cyclodecyl-1-methylpyrazolidin-4-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 155197000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).