2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]acetamide

C21H25N3O2 — CID 91774291

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]acetamide
SMILESO=C(CN1CCc2ccccc2C1)NC(c1ccccn1)C1CC(O)C1
InChIInChI=1S/C21H25N3O2/c25-18-11-17(12-18)21(19-7-3-4-9-22-19)23-20(26)14-24-10-8-15-5-1-2-6-16(15)13-24/h1-7,9,17-18,21,25H,8,10-14H2,(H,23,26)
InChIKeyDDUWKJNAXXCMEI-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.07
Rot. Bonds5

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]acetamide

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]acetamide (PubChem CID 91774291) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]acetamide
PubChem CID91774291
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]acetamide
SMILESO=C(CN1CCc2ccccc2C1)NC(c1ccccn1)C1CC(O)C1
InChIInChI=1S/C21H25N3O2/c25-18-11-17(12-18)21(19-7-3-4-9-22-19)23-20(26)14-24-10-8-15-5-1-2-6-16(15)13-24/h1-7,9,17-18,21,25H,8,10-14H2,(H,23,26)
InChIKeyDDUWKJNAXXCMEI-UHFFFAOYSA-N
XLogP2.07
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]-2-(triazol-2-yl)acetamide
CID 91782416
N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]-2-indol-1-ylacetamide
CID 91766951
2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]acetamide
CID 91789713
N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]-3-pyrazin-2-ylpropanamide
CID 91771364
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)acetamide
CID 86285049
N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]-2-(1H-indol-3-yl)acetamide
CID 91777299
3-(1,3-benzothiazol-2-yl)-N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]propanamide
CID 91761395
N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]-3-(2-oxo-3H-benzimidazol-1-yl)propanamide
CID 91782151
N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]-3,4-dimethylbenzamide
CID 91773593
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(S)-(3-hydroxycyclobutyl)-phenylmethyl]acetamide
CID 124750124
2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]acetamide
CID 133266394
2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[(R)-(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]acetamide
CID 136704467

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]acetamide?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]acetamide (CID 91774291) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]acetamide.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]acetamide?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]acetamide is O=C(CN1CCc2ccccc2C1)NC(c1ccccn1)C1CC(O)C1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]acetamide?
The InChIKey is DDUWKJNAXXCMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c25-18-11-17(12-18)21(19-7-3-4-9-22-19)23-20(26)14-24-10-8-15-5-1-2-6-16(15)13-24/h1-7,9,17-18,21,25H,8,10-14H2,(H,23,26).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]acetamide?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]acetamide has a molecular weight of 351.45 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]acetamide is sourced from PubChem (CID 91774291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).