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

C24H31N3O2 — CID 76900798

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-3-yl)benzamide
SMILESCN1CCC(c2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)C1
InChIInChI=1S/C24H31N3O2/c1-26-11-9-22(15-26)19-7-4-8-20(13-19)24(29)25-14-23(28)17-27-12-10-18-5-2-3-6-21(18)16-27/h2-8,13,22-23,28H,9-12,14-17H2,1H3,(H,25,29)
InChIKeyBLZWWZUJJXPUOU-UHFFFAOYSA-N
MW393.53 g/mol
LogP2.25
Rot. Bonds6

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

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-3-yl)benzamide (PubChem CID 76900798) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-3-yl)benzamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-3-yl)benzamide
PubChem CID76900798
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-3-yl)benzamide
SMILESCN1CCC(c2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)C1
InChIInChI=1S/C24H31N3O2/c1-26-11-9-22(15-26)19-7-4-8-20(13-19)24(29)25-14-23(28)17-27-12-10-18-5-2-3-6-21(18)16-27/h2-8,13,22-23,28H,9-12,14-17H2,1H3,(H,25,29)
InChIKeyBLZWWZUJJXPUOU-UHFFFAOYSA-N
XLogP2.25
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-3-yl)benzamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-3-yl)benzamide (CID 76900798) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-3-yl)benzamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-3-yl)benzamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-3-yl)benzamide is CN1CCC(c2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)C1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-3-yl)benzamide?
The InChIKey is BLZWWZUJJXPUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-26-11-9-22(15-26)19-7-4-8-20(13-19)24(29)25-14-23(28)17-27-12-10-18-5-2-3-6-21(18)16-27/h2-8,13,22-23,28H,9-12,14-17H2,1H3,(H,25,29).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-3-yl)benzamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-3-yl)benzamide has a molecular weight of 393.53 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-3-yl)benzamide is sourced from PubChem (CID 76900798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).