3-[1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrrolidin-3-yl]benzamide

C23H29N3O2 — CID 140768722

IUPAC3-[1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrrolidin-3-yl]benzamide
SMILESNC(=O)c1cccc(C2CCN(CC(O)CN3CCc4ccccc4C3)C2)c1
InChIInChI=1S/C23H29N3O2/c24-23(28)19-7-3-6-18(12-19)21-9-11-26(14-21)16-22(27)15-25-10-8-17-4-1-2-5-20(17)13-25/h1-7,12,21-22,27H,8-11,13-16H2,(H2,24,28)
InChIKeyRMAZGTXFUVYBJP-UHFFFAOYSA-N
MW379.50 g/mol
LogP1.99
Rot. Bonds6

About 3-[1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrrolidin-3-yl]benzamide

3-[1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrrolidin-3-yl]benzamide (PubChem CID 140768722) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 3-[1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name3-[1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrrolidin-3-yl]benzamide
PubChem CID140768722
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name3-[1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrrolidin-3-yl]benzamide
SMILESNC(=O)c1cccc(C2CCN(CC(O)CN3CCc4ccccc4C3)C2)c1
InChIInChI=1S/C23H29N3O2/c24-23(28)19-7-3-6-18(12-19)21-9-11-26(14-21)16-22(27)15-25-10-8-17-4-1-2-5-20(17)13-25/h1-7,12,21-22,27H,8-11,13-16H2,(H2,24,28)
InChIKeyRMAZGTXFUVYBJP-UHFFFAOYSA-N
XLogP1.99
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-phenylpiperidin-1-yl)propan-2-ol
CID 175811247
3-[(3R)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperidin-3-yl]benzoic acid
CID 97200984
3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]benzamide
CID 155258172
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]propan-2-ol
CID 56802797
3-[(3S)-1-methylpiperidin-3-yl]benzamide
CID 22856989
3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanamide
CID 82079357
3-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-phenyl-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine-2-carboxamide
CID 162488517
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-sulfamoylbenzamide
CID 76900612
1-(cyclopropylamino)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 43165764
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-benzimidazol-2-one
CID 139513783
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(2-methyloxan-4-yl)amino]benzamide
CID 123868963
(2R)-1-[12-[(2S)-2-hydroxy-3-[(3R)-3-phenylpyrrolidin-1-yl]propyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-3-[(3S)-3-phenylpyrrolidin-1-yl]propan-2-ol
CID 124770147

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrrolidin-3-yl]benzamide?
The IUPAC name of 3-[1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrrolidin-3-yl]benzamide (CID 140768722) is 3-[1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 3-[1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrrolidin-3-yl]benzamide?
The canonical SMILES for 3-[1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrrolidin-3-yl]benzamide is NC(=O)c1cccc(C2CCN(CC(O)CN3CCc4ccccc4C3)C2)c1.
What is the InChIKey of 3-[1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrrolidin-3-yl]benzamide?
The InChIKey is RMAZGTXFUVYBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c24-23(28)19-7-3-6-18(12-19)21-9-11-26(14-21)16-22(27)15-25-10-8-17-4-1-2-5-20(17)13-25/h1-7,12,21-22,27H,8-11,13-16H2,(H2,24,28).
What are the key properties of 3-[1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrrolidin-3-yl]benzamide?
3-[1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrrolidin-3-yl]benzamide has a molecular weight of 379.50 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 140768722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).