N-[9-(3,4-dihydro-1H-isoquinolin-2-yl)nonyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide

C27H42N2O — CID 100921494

IUPACN-[9-(3,4-dihydro-1H-isoquinolin-2-yl)nonyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide
SMILESO=C(NCCCCCCCCCN1CCc2ccccc2C1)C1CCC2CCCC21
InChIInChI=1S/C27H42N2O/c30-27(26-16-15-23-13-10-14-25(23)26)28-18-8-4-2-1-3-5-9-19-29-20-17-22-11-6-7-12-24(22)21-29/h6-7,11-12,23,25-26H,1-5,8-10,13-21H2,(H,28,30)
InChIKeyRAAPVIBVOHLKAH-UHFFFAOYSA-N
MW410.65 g/mol
LogP5.72
Rot. Bonds11

About N-[9-(3,4-dihydro-1H-isoquinolin-2-yl)nonyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide

N-[9-(3,4-dihydro-1H-isoquinolin-2-yl)nonyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide (PubChem CID 100921494) has the molecular formula C27H42N2O and a molecular weight of 410.65 g/mol. Its IUPAC name is N-[9-(3,4-dihydro-1H-isoquinolin-2-yl)nonyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide.

Molecular Properties

Compound NameN-[9-(3,4-dihydro-1H-isoquinolin-2-yl)nonyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide
PubChem CID100921494
Molecular FormulaC27H42N2O
Molecular Weight410.65 g/mol
Exact Mass410.33
IUPAC NameN-[9-(3,4-dihydro-1H-isoquinolin-2-yl)nonyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide
SMILESO=C(NCCCCCCCCCN1CCc2ccccc2C1)C1CCC2CCCC21
InChIInChI=1S/C27H42N2O/c30-27(26-16-15-23-13-10-14-25(23)26)28-18-8-4-2-1-3-5-9-19-29-20-17-22-11-6-7-12-24(22)21-29/h6-7,11-12,23,25-26H,1-5,8-10,13-21H2,(H,28,30)
InChIKeyRAAPVIBVOHLKAH-UHFFFAOYSA-N
XLogP5.72
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.65
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 71271945
1-(benzenesulfonyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]piperidine-3-carboxamide
CID 133167879
1-cyclopentyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 86929747
3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclopentane-1-carboxamide
CID 119850090
2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
CID 112708220
tert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
CID 110456704
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidine-2-carboxamide
CID 119850094
2-(cyclopropylmethylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide;dihydrochloride
CID 119851340
(3S)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125073544
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 87005803
N-cyclopentyl-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamoylamino]propanamide
CID 86831325
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
CID 131883166

Frequently Asked Questions

What is the IUPAC name of N-[9-(3,4-dihydro-1H-isoquinolin-2-yl)nonyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide?
The IUPAC name of N-[9-(3,4-dihydro-1H-isoquinolin-2-yl)nonyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide (CID 100921494) is N-[9-(3,4-dihydro-1H-isoquinolin-2-yl)nonyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide.
What is the SMILES notation for N-[9-(3,4-dihydro-1H-isoquinolin-2-yl)nonyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide?
The canonical SMILES for N-[9-(3,4-dihydro-1H-isoquinolin-2-yl)nonyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide is O=C(NCCCCCCCCCN1CCc2ccccc2C1)C1CCC2CCCC21.
What is the InChIKey of N-[9-(3,4-dihydro-1H-isoquinolin-2-yl)nonyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide?
The InChIKey is RAAPVIBVOHLKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O/c30-27(26-16-15-23-13-10-14-25(23)26)28-18-8-4-2-1-3-5-9-19-29-20-17-22-11-6-7-12-24(22)21-29/h6-7,11-12,23,25-26H,1-5,8-10,13-21H2,(H,28,30).
What are the key properties of N-[9-(3,4-dihydro-1H-isoquinolin-2-yl)nonyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide?
N-[9-(3,4-dihydro-1H-isoquinolin-2-yl)nonyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide has a molecular weight of 410.65 g/mol, XLogP of 5.72, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-(3,4-dihydro-1H-isoquinolin-2-yl)nonyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide is sourced from PubChem (CID 100921494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).