N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]oxyacetamide

C27H35N5O3 — CID 90328766

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]oxyacetamide
SMILESCN1CCC(n2cnc3ccc(OCC(=O)NCC(O)CN4CCc5ccccc5C4)cc32)CC1
InChIInChI=1S/C27H35N5O3/c1-30-11-9-22(10-12-30)32-19-29-25-7-6-24(14-26(25)32)35-18-27(34)28-15-23(33)17-31-13-8-20-4-2-3-5-21(20)16-31/h2-7,14,19,22-23,33H,8-13,15-18H2,1H3,(H,28,34)
InChIKeyZLAXKVCIPACGFX-UHFFFAOYSA-N
MW477.61 g/mol
LogP2.22
Rot. Bonds8

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]oxyacetamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]oxyacetamide (PubChem CID 90328766) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]oxyacetamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]oxyacetamide
PubChem CID90328766
Molecular FormulaC27H35N5O3
Molecular Weight477.61 g/mol
Exact Mass477.27
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]oxyacetamide
SMILESCN1CCC(n2cnc3ccc(OCC(=O)NCC(O)CN4CCc5ccccc5C4)cc32)CC1
InChIInChI=1S/C27H35N5O3/c1-30-11-9-22(10-12-30)32-19-29-25-7-6-24(14-26(25)32)35-18-27(34)28-15-23(33)17-31-13-8-20-4-2-3-5-21(20)16-31/h2-7,14,19,22-23,33H,8-13,15-18H2,1H3,(H,28,34)
InChIKeyZLAXKVCIPACGFX-UHFFFAOYSA-N
XLogP2.22
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-phenoxyacetamide
CID 90328743
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-piperidin-4-ylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol
CID 90335455
3-[2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-[2-(3-methylimidazol-4-yl)ethyl]benzamide
CID 118547109
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methoxyphenoxy)acetamide
CID 90328740
3-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-(2-imidazol-1-ylethyl)benzamide
CID 123456375
3-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-[2-(1-methylimidazol-2-yl)ethyl]benzamide
CID 123633076
3-[2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-(2-morpholin-4-ylethyl)benzamide
CID 90328860
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1H-imidazol-2-yl)phenoxy]acetamide
CID 123469784
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1H-imidazol-5-yl)phenoxy]acetamide
CID 123996935
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1-methylbenzimidazol-5-yl)oxyethylamino]propan-2-ol
CID 130451772
N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-phenoxyacetamide;sulfane
CID 160757200
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[4-(1-hydroxyethylamino)-3-pyridinyl]oxy]acetamide
CID 138482577

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]oxyacetamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]oxyacetamide (CID 90328766) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]oxyacetamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]oxyacetamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]oxyacetamide is CN1CCC(n2cnc3ccc(OCC(=O)NCC(O)CN4CCc5ccccc5C4)cc32)CC1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]oxyacetamide?
The InChIKey is ZLAXKVCIPACGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3/c1-30-11-9-22(10-12-30)32-19-29-25-7-6-24(14-26(25)32)35-18-27(34)28-15-23(33)17-31-13-8-20-4-2-3-5-21(20)16-31/h2-7,14,19,22-23,33H,8-13,15-18H2,1H3,(H,28,34).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]oxyacetamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]oxyacetamide has a molecular weight of 477.61 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]oxyacetamide is sourced from PubChem (CID 90328766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).