[4-(3-amino-4-cycloundecyl-1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone

C35H48N4O3 — CID 146244640

IUPAC[4-(3-amino-4-cycloundecyl-1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
SMILESNC1NCc2ccc(-c3ccc(C(=O)N4CCN(C(=O)C5(O)CC5)CC4)cc3)cc2C1C1CCCCCCCCCC1
InChIInChI=1S/C35H48N4O3/c36-32-31(26-9-7-5-3-1-2-4-6-8-10-26)30-23-28(15-16-29(30)24-37-32)25-11-13-27(14-12-25)33(40)38-19-21-39(22-20-38)34(41)35(42)17-18-35/h11-16,23,26,31-32,37,42H,1-10,17-22,24,36H2
InChIKeyOXRARFXHFJSYPM-UHFFFAOYSA-N
MW572.79 g/mol
LogP5.17
Rot. Bonds4

About [4-(3-amino-4-cycloundecyl-1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone

[4-(3-amino-4-cycloundecyl-1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone (PubChem CID 146244640) has the molecular formula C35H48N4O3 and a molecular weight of 572.79 g/mol. Its IUPAC name is [4-(3-amino-4-cycloundecyl-1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3-amino-4-cycloundecyl-1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
PubChem CID146244640
Molecular FormulaC35H48N4O3
Molecular Weight572.79 g/mol
Exact Mass572.37
IUPAC Name[4-(3-amino-4-cycloundecyl-1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
SMILESNC1NCc2ccc(-c3ccc(C(=O)N4CCN(C(=O)C5(O)CC5)CC4)cc3)cc2C1C1CCCCCCCCCC1
InChIInChI=1S/C35H48N4O3/c36-32-31(26-9-7-5-3-1-2-4-6-8-10-26)30-23-28(15-16-29(30)24-37-32)25-11-13-27(14-12-25)33(40)38-19-21-39(22-20-38)34(41)35(42)17-18-35/h11-16,23,26,31-32,37,42H,1-10,17-22,24,36H2
InChIKeyOXRARFXHFJSYPM-UHFFFAOYSA-N
XLogP5.17
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.79
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [4-(3-amino-4-cycloundecyl-1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-[4-(3-cyclodecyl-1-methylpyrazolidin-4-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 155197000
N-[3-[4-[4-(1-hydroxycyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]phenyl]cyclohexanecarboxamide
CID 118633902
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-(3-hydroxy-1-methyl-2,3-dihydroindazol-6-yl)phenyl]methanone
CID 118639650
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 86275791
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
[4-(1-hydroxycyclopentanecarbonyl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 86275794
[4-(3-aminoisoquinolin-6-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 118621612
N-[3-[4-[4-(1-hydroxycyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]phenyl]cyclobutanecarboxamide
CID 118633865
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-[1-(2-hydroxyethyl)spiro[2H-indazole-3,1'-cyclononane]-5-yl]phenyl]methanone
CID 139379625
N-hydroxy-N-[3-[4-[4-(1-hydroxycyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]phenyl]cyclobutanecarboxamide
CID 139377302
[4-(2,3-dihydro-1,3-benzothiazol-6-yl)phenyl]-[4-(1-hydroxycyclobutanecarbonyl)piperazin-1-yl]methanone
CID 118639648

Frequently Asked Questions

What is the IUPAC name of [4-(3-amino-4-cycloundecyl-1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(3-amino-4-cycloundecyl-1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone (CID 146244640) is [4-(3-amino-4-cycloundecyl-1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(3-amino-4-cycloundecyl-1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(3-amino-4-cycloundecyl-1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone is NC1NCc2ccc(-c3ccc(C(=O)N4CCN(C(=O)C5(O)CC5)CC4)cc3)cc2C1C1CCCCCCCCCC1.
What is the InChIKey of [4-(3-amino-4-cycloundecyl-1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The InChIKey is OXRARFXHFJSYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N4O3/c36-32-31(26-9-7-5-3-1-2-4-6-8-10-26)30-23-28(15-16-29(30)24-37-32)25-11-13-27(14-12-25)33(40)38-19-21-39(22-20-38)34(41)35(42)17-18-35/h11-16,23,26,31-32,37,42H,1-10,17-22,24,36H2.
What are the key properties of [4-(3-amino-4-cycloundecyl-1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
[4-(3-amino-4-cycloundecyl-1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone has a molecular weight of 572.79 g/mol, XLogP of 5.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-amino-4-cycloundecyl-1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 146244640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).