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

C24H32N4O2 — CID 76900610

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(piperazin-1-ylmethyl)benzamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(CN2CCNCC2)c1
InChIInChI=1S/C24H32N4O2/c29-23(18-28-11-8-20-5-1-2-6-22(20)17-28)15-26-24(30)21-7-3-4-19(14-21)16-27-12-9-25-10-13-27/h1-7,14,23,25,29H,8-13,15-18H2,(H,26,30)
InChIKeyVRTIHHGJSVOSCF-UHFFFAOYSA-N
MW408.55 g/mol
LogP1.24
Rot. Bonds7

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

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(piperazin-1-ylmethyl)benzamide (PubChem CID 76900610) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(piperazin-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(piperazin-1-ylmethyl)benzamide
PubChem CID76900610
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(piperazin-1-ylmethyl)benzamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(CN2CCNCC2)c1
InChIInChI=1S/C24H32N4O2/c29-23(18-28-11-8-20-5-1-2-6-22(20)17-28)15-26-24(30)21-7-3-4-19(14-21)16-27-12-9-25-10-13-27/h1-7,14,23,25,29H,8-13,15-18H2,(H,26,30)
InChIKeyVRTIHHGJSVOSCF-UHFFFAOYSA-N
XLogP1.24
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Elinafide
CID 444912
2-[2-(4-Phenylpiperidin-1-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
CID 24771951
3-[(4-methylpiperazin-1-yl)methyl]-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide
CID 11557048
2-[3-[2-[2-[3-(1,3-Dioxobenzo[de]isoquinolin-2-yl)propylamino]ethylamino]ethylamino]propyl]benzo[de]isoquinoline-1,3-dione
CID 24965605
(3R)-3-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide
CID 134347895
2-(4-bromobenzoyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 152123486
2-(2-{Bis-[3-(bis-{3-[bis-(3-amino-propyl)-amino]-propyl}-amino)-propyl]-amino}-ethyl)-benzo[de]isoquinoline-1,3-dione
CID 10056916
15-[2-(2-Hydroxyethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
CID 10404640
2-(2-Phenylacetyl)-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
CID 23642205
N,N-dimethyl-4-oxo-4-(10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-yl)butanamide
CID 24771899
2-[4-(Diethylaminomethyl)benzoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
CID 24772070
2-[4-(1,4-Diazepane-1-carbonyl)benzoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
CID 24772196

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(piperazin-1-ylmethyl)benzamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(piperazin-1-ylmethyl)benzamide (CID 76900610) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(piperazin-1-ylmethyl)benzamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(piperazin-1-ylmethyl)benzamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(piperazin-1-ylmethyl)benzamide is O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(CN2CCNCC2)c1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(piperazin-1-ylmethyl)benzamide?
The InChIKey is VRTIHHGJSVOSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2/c29-23(18-28-11-8-20-5-1-2-6-22(20)17-28)15-26-24(30)21-7-3-4-19(14-21)16-27-12-9-25-10-13-27/h1-7,14,23,25,29H,8-13,15-18H2,(H,26,30).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(piperazin-1-ylmethyl)benzamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(piperazin-1-ylmethyl)benzamide has a molecular weight of 408.55 g/mol, XLogP of 1.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(piperazin-1-ylmethyl)benzamide is sourced from PubChem (CID 76900610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).