1-[6-[3-amino-3-(hydroxymethyl)cyclopentyl]-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one

C21H32N2O2 — CID 118877536

IUPAC1-[6-[3-amino-3-(hydroxymethyl)cyclopentyl]-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCc2cc(C3CCC(N)(CO)C3)ccc2C1
InChIInChI=1S/C21H32N2O2/c1-2-3-4-5-20(25)23-11-9-17-12-16(6-7-19(17)14-23)18-8-10-21(22,13-18)15-24/h6-7,12,18,24H,2-5,8-11,13-15,22H2,1H3
InChIKeyPUVLWZXRMMFAGF-UHFFFAOYSA-N
MW344.50 g/mol
LogP3.11
Rot. Bonds6

About 1-[6-[3-amino-3-(hydroxymethyl)cyclopentyl]-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one

1-[6-[3-amino-3-(hydroxymethyl)cyclopentyl]-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one (PubChem CID 118877536) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 1-[6-[3-amino-3-(hydroxymethyl)cyclopentyl]-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one.

Molecular Properties

Compound Name1-[6-[3-amino-3-(hydroxymethyl)cyclopentyl]-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one
PubChem CID118877536
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name1-[6-[3-amino-3-(hydroxymethyl)cyclopentyl]-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCc2cc(C3CCC(N)(CO)C3)ccc2C1
InChIInChI=1S/C21H32N2O2/c1-2-3-4-5-20(25)23-11-9-17-12-16(6-7-19(17)14-23)18-8-10-21(22,13-18)15-24/h6-7,12,18,24H,2-5,8-11,13-15,22H2,1H3
InChIKeyPUVLWZXRMMFAGF-UHFFFAOYSA-N
XLogP3.11
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-amino-3-(hydroxymethyl)cyclopentyl]-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one?
The IUPAC name of 1-[6-[3-amino-3-(hydroxymethyl)cyclopentyl]-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one (CID 118877536) is 1-[6-[3-amino-3-(hydroxymethyl)cyclopentyl]-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one.
What is the SMILES notation for 1-[6-[3-amino-3-(hydroxymethyl)cyclopentyl]-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one?
The canonical SMILES for 1-[6-[3-amino-3-(hydroxymethyl)cyclopentyl]-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one is CCCCCC(=O)N1CCc2cc(C3CCC(N)(CO)C3)ccc2C1.
What is the InChIKey of 1-[6-[3-amino-3-(hydroxymethyl)cyclopentyl]-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one?
The InChIKey is PUVLWZXRMMFAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-2-3-4-5-20(25)23-11-9-17-12-16(6-7-19(17)14-23)18-8-10-21(22,13-18)15-24/h6-7,12,18,24H,2-5,8-11,13-15,22H2,1H3.
What are the key properties of 1-[6-[3-amino-3-(hydroxymethyl)cyclopentyl]-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one?
1-[6-[3-amino-3-(hydroxymethyl)cyclopentyl]-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one has a molecular weight of 344.50 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-amino-3-(hydroxymethyl)cyclopentyl]-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one is sourced from PubChem (CID 118877536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).