(4R,4aS)-2-ethyl-4-pyrrolidin-1-yl-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline

C15H26N2 — CID 18641589

IUPAC(4R,4aS)-2-ethyl-4-pyrrolidin-1-yl-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline
SMILESCCN1CC2CC=CC[C@@H]2[C@@H](N2CCCC2)C1
InChIInChI=1S/C15H26N2/c1-2-16-11-13-7-3-4-8-14(13)15(12-16)17-9-5-6-10-17/h3-4,13-15H,2,5-12H2,1H3/t13?,14-,15-/m0/s1
InChIKeyHAKVCKMSHJSVJD-FGRDXJNISA-N
MW234.39 g/mol
LogP2.37
Rot. Bonds2

About (4R,4aS)-2-ethyl-4-pyrrolidin-1-yl-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline

(4R,4aS)-2-ethyl-4-pyrrolidin-1-yl-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline (PubChem CID 18641589) has the molecular formula C15H26N2 and a molecular weight of 234.39 g/mol. Its IUPAC name is (4R,4aS)-2-ethyl-4-pyrrolidin-1-yl-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline.

Molecular Properties

Compound Name(4R,4aS)-2-ethyl-4-pyrrolidin-1-yl-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline
PubChem CID18641589
Molecular FormulaC15H26N2
Molecular Weight234.39 g/mol
Exact Mass234.21
IUPAC Name(4R,4aS)-2-ethyl-4-pyrrolidin-1-yl-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline
SMILESCCN1CC2CC=CC[C@@H]2[C@@H](N2CCCC2)C1
InChIInChI=1S/C15H26N2/c1-2-16-11-13-7-3-4-8-14(13)15(12-16)17-9-5-6-10-17/h3-4,13-15H,2,5-12H2,1H3/t13?,14-,15-/m0/s1
InChIKeyHAKVCKMSHJSVJD-FGRDXJNISA-N
XLogP2.37
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS)-2-ethyl-4-pyrrolidin-1-yl-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline?
The IUPAC name of (4R,4aS)-2-ethyl-4-pyrrolidin-1-yl-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline (CID 18641589) is (4R,4aS)-2-ethyl-4-pyrrolidin-1-yl-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline.
What is the SMILES notation for (4R,4aS)-2-ethyl-4-pyrrolidin-1-yl-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline?
The canonical SMILES for (4R,4aS)-2-ethyl-4-pyrrolidin-1-yl-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline is CCN1CC2CC=CC[C@@H]2[C@@H](N2CCCC2)C1.
What is the InChIKey of (4R,4aS)-2-ethyl-4-pyrrolidin-1-yl-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline?
The InChIKey is HAKVCKMSHJSVJD-FGRDXJNISA-N. The full InChI is InChI=1S/C15H26N2/c1-2-16-11-13-7-3-4-8-14(13)15(12-16)17-9-5-6-10-17/h3-4,13-15H,2,5-12H2,1H3/t13?,14-,15-/m0/s1.
What are the key properties of (4R,4aS)-2-ethyl-4-pyrrolidin-1-yl-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline?
(4R,4aS)-2-ethyl-4-pyrrolidin-1-yl-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline has a molecular weight of 234.39 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS)-2-ethyl-4-pyrrolidin-1-yl-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline is sourced from PubChem (CID 18641589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).