3-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)-1-[3-(4-isocyanophenoxy)propyl]pyrrolidine

C29H36N2O — CID 159929467

IUPAC3-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)-1-[3-(4-isocyanophenoxy)propyl]pyrrolidine
SMILES[C-]#[N+]c1ccc(OCCCN2CCC(C3(C4CCCC4)CCCc4ccccc43)C2)cc1
InChIInChI=1S/C29H36N2O/c1-30-26-13-15-27(16-14-26)32-21-7-19-31-20-17-25(22-31)29(24-10-3-4-11-24)18-6-9-23-8-2-5-12-28(23)29/h2,5,8,12-16,24-25H,3-4,6-7,9-11,17-22H2
InChIKeyNZLLGXFDTZLPOX-UHFFFAOYSA-N
MW428.62 g/mol
LogP6.79
Rot. Bonds7

About 3-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)-1-[3-(4-isocyanophenoxy)propyl]pyrrolidine

3-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)-1-[3-(4-isocyanophenoxy)propyl]pyrrolidine (PubChem CID 159929467) has the molecular formula C29H36N2O and a molecular weight of 428.62 g/mol. Its IUPAC name is 3-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)-1-[3-(4-isocyanophenoxy)propyl]pyrrolidine.

Molecular Properties

Compound Name3-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)-1-[3-(4-isocyanophenoxy)propyl]pyrrolidine
PubChem CID159929467
Molecular FormulaC29H36N2O
Molecular Weight428.62 g/mol
Exact Mass428.28
IUPAC Name3-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)-1-[3-(4-isocyanophenoxy)propyl]pyrrolidine
SMILES[C-]#[N+]c1ccc(OCCCN2CCC(C3(C4CCCC4)CCCc4ccccc43)C2)cc1
InChIInChI=1S/C29H36N2O/c1-30-26-13-15-27(16-14-26)32-21-7-19-31-20-17-25(22-31)29(24-10-3-4-11-24)18-6-9-23-8-2-5-12-28(23)29/h2,5,8,12-16,24-25H,3-4,6-7,9-11,17-22H2
InChIKeyNZLLGXFDTZLPOX-UHFFFAOYSA-N
XLogP6.79
TPSA16.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(2-ethylbutyl)-3,4-dihydro-2H-naphthalen-1-yl]-1-[3-(4-isocyanophenoxy)propyl]piperidine
CID 157164492
5-[2-[4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidin-1-yl]ethyl]-2-isocyano-1H-indole
CID 158891386
4-[3-[4-[1-(cyclohexylmethyl)-3,4-dihydro-2H-isoquinolin-1-yl]piperidin-1-yl]propoxy]benzonitrile
CID 138618418
methanol;methyl 4-[1-[3-(4-cyanophenoxy)propyl]piperidin-4-yl]-4-cyclopentyl-1,3-dihydroisoquinoline-2-carboxylate
CID 145397436
4-[3-[4-[2-methyl-4-(1-methylpiperidin-2-yl)-1,3-dihydroisoquinolin-4-yl]piperidin-1-yl]propoxy]benzonitrile
CID 166724079
4-[3-[4-(4-cyclopentyl-5-fluoro-2-methyl-1,3-dihydroisoquinolin-4-yl)piperidin-1-yl]propoxy]benzonitrile
CID 138618459
4-[3-[4-[1-(1-oxothiolan-2-yl)-3,4-dihydro-2H-isoquinolin-1-yl]piperidin-1-yl]propoxy]benzonitrile
CID 166724363
(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)methanamine
CID 82933231
(3R)-1-(3-phenoxypropyl)piperidin-3-amine
CID 102977310
3-ethyl-1-(3-phenoxypropyl)pyrrolidine
CID 126692357
2-(2-bromoethyl)-1-(3-phenoxypropyl)piperidine
CID 80671046
(1S)-1-[(3R)-1-methylpyrrolidin-3-yl]-3,4-dihydro-2H-naphthalen-1-ol
CID 125482551

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)-1-[3-(4-isocyanophenoxy)propyl]pyrrolidine?
The IUPAC name of 3-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)-1-[3-(4-isocyanophenoxy)propyl]pyrrolidine (CID 159929467) is 3-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)-1-[3-(4-isocyanophenoxy)propyl]pyrrolidine.
What is the SMILES notation for 3-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)-1-[3-(4-isocyanophenoxy)propyl]pyrrolidine?
The canonical SMILES for 3-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)-1-[3-(4-isocyanophenoxy)propyl]pyrrolidine is [C-]#[N+]c1ccc(OCCCN2CCC(C3(C4CCCC4)CCCc4ccccc43)C2)cc1.
What is the InChIKey of 3-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)-1-[3-(4-isocyanophenoxy)propyl]pyrrolidine?
The InChIKey is NZLLGXFDTZLPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O/c1-30-26-13-15-27(16-14-26)32-21-7-19-31-20-17-25(22-31)29(24-10-3-4-11-24)18-6-9-23-8-2-5-12-28(23)29/h2,5,8,12-16,24-25H,3-4,6-7,9-11,17-22H2.
What are the key properties of 3-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)-1-[3-(4-isocyanophenoxy)propyl]pyrrolidine?
3-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)-1-[3-(4-isocyanophenoxy)propyl]pyrrolidine has a molecular weight of 428.62 g/mol, XLogP of 6.79, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)-1-[3-(4-isocyanophenoxy)propyl]pyrrolidine is sourced from PubChem (CID 159929467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).