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

C24H31N3O2 — CID 76900794

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-2-yl)benzamide
SMILESCN1CCCC1c1cccc(C(=O)NCC(O)CN2CCc3ccccc3C2)c1
InChIInChI=1S/C24H31N3O2/c1-26-12-5-10-23(26)19-8-4-9-20(14-19)24(29)25-15-22(28)17-27-13-11-18-6-2-3-7-21(18)16-27/h2-4,6-9,14,22-23,28H,5,10-13,15-17H2,1H3,(H,25,29)
InChIKeyDEUZGMJOCHUTND-UHFFFAOYSA-N
MW393.53 g/mol
LogP2.60
Rot. Bonds6

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

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-2-yl)benzamide (PubChem CID 76900794) 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-2-yl)benzamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-2-yl)benzamide
PubChem CID76900794
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-2-yl)benzamide
SMILESCN1CCCC1c1cccc(C(=O)NCC(O)CN2CCc3ccccc3C2)c1
InChIInChI=1S/C24H31N3O2/c1-26-12-5-10-23(26)19-8-4-9-20(14-19)24(29)25-15-22(28)17-27-13-11-18-6-2-3-7-21(18)16-27/h2-4,6-9,14,22-23,28H,5,10-13,15-17H2,1H3,(H,25,29)
InChIKeyDEUZGMJOCHUTND-UHFFFAOYSA-N
XLogP2.60
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 ≤ 52.60
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-2-yl)benzamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-2-yl)benzamide (CID 76900794) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-2-yl)benzamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-2-yl)benzamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-2-yl)benzamide is CN1CCCC1c1cccc(C(=O)NCC(O)CN2CCc3ccccc3C2)c1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-2-yl)benzamide?
The InChIKey is DEUZGMJOCHUTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-26-12-5-10-23(26)19-8-4-9-20(14-19)24(29)25-15-22(28)17-27-13-11-18-6-2-3-7-21(18)16-27/h2-4,6-9,14,22-23,28H,5,10-13,15-17H2,1H3,(H,25,29).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-2-yl)benzamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methylpyrrolidin-2-yl)benzamide has a molecular weight of 393.53 g/mol, XLogP of 2.60, 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-2-yl)benzamide is sourced from PubChem (CID 76900794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).