N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-ethyl-5-hydroxyadamantane-1-carboxamide

C24H34N2O2 — CID 131918349

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-ethyl-5-hydroxyadamantane-1-carboxamide
SMILESCCC12CC3CC(O)(C1)CC(C(=O)NCCN1CCc4ccccc4C1)(C3)C2
InChIInChI=1S/C24H34N2O2/c1-2-22-11-18-12-23(15-22,17-24(28,13-18)16-22)21(27)25-8-10-26-9-7-19-5-3-4-6-20(19)14-26/h3-6,18,28H,2,7-17H2,1H3,(H,25,27)
InChIKeyPNSGNYFAURCJKC-UHFFFAOYSA-N
MW382.55 g/mol
LogP3.27
Rot. Bonds5

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-ethyl-5-hydroxyadamantane-1-carboxamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-ethyl-5-hydroxyadamantane-1-carboxamide (PubChem CID 131918349) has the molecular formula C24H34N2O2 and a molecular weight of 382.55 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-ethyl-5-hydroxyadamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-ethyl-5-hydroxyadamantane-1-carboxamide
PubChem CID131918349
Molecular FormulaC24H34N2O2
Molecular Weight382.55 g/mol
Exact Mass382.26
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-ethyl-5-hydroxyadamantane-1-carboxamide
SMILESCCC12CC3CC(O)(C1)CC(C(=O)NCCN1CCc4ccccc4C1)(C3)C2
InChIInChI=1S/C24H34N2O2/c1-2-22-11-18-12-23(15-22,17-24(28,13-18)16-22)21(27)25-8-10-26-9-7-19-5-3-4-6-20(19)14-26/h3-6,18,28H,2,7-17H2,1H3,(H,25,27)
InChIKeyPNSGNYFAURCJKC-UHFFFAOYSA-N
XLogP3.27
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 39568678
(1S,3S,5R,7R)-3-ethyl-5-hydroxy-N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]adamantane-1-carboxamide
CID 131841703
1-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119850099
(2S,3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51886615
(2R,3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51886614
3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylbutanamide
CID 120502990
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-hydroxy-2-phenylacetamide
CID 111536531
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(methylamino)butanamide
CID 119850084
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(1-hydroxybutan-2-yl)urea
CID 110892410
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pyrrolidine-3-carboxamide
CID 119850140
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-pyrazol-1-ylpiperidine-4-carboxamide
CID 120939140
4-(aminomethyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxane-4-carboxamide;dihydrochloride
CID 120939135

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-ethyl-5-hydroxyadamantane-1-carboxamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-ethyl-5-hydroxyadamantane-1-carboxamide (CID 131918349) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-ethyl-5-hydroxyadamantane-1-carboxamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-ethyl-5-hydroxyadamantane-1-carboxamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-ethyl-5-hydroxyadamantane-1-carboxamide is CCC12CC3CC(O)(C1)CC(C(=O)NCCN1CCc4ccccc4C1)(C3)C2.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-ethyl-5-hydroxyadamantane-1-carboxamide?
The InChIKey is PNSGNYFAURCJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O2/c1-2-22-11-18-12-23(15-22,17-24(28,13-18)16-22)21(27)25-8-10-26-9-7-19-5-3-4-6-20(19)14-26/h3-6,18,28H,2,7-17H2,1H3,(H,25,27).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-ethyl-5-hydroxyadamantane-1-carboxamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-ethyl-5-hydroxyadamantane-1-carboxamide has a molecular weight of 382.55 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-ethyl-5-hydroxyadamantane-1-carboxamide is sourced from PubChem (CID 131918349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).