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

C14H24N2 — CID 18641595

IUPAC(4R,4aR)-2-methyl-4-pyrrolidin-1-yl-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline
SMILESCN1CC2CC=CC[C@H]2[C@@H](N2CCCC2)C1
InChIInChI=1S/C14H24N2/c1-15-10-12-6-2-3-7-13(12)14(11-15)16-8-4-5-9-16/h2-3,12-14H,4-11H2,1H3/t12?,13-,14+/m1/s1
InChIKeyQTRMERRGFKXCTG-IUZLNWEFSA-N
MW220.36 g/mol
LogP1.98
Rot. Bonds1

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

(4R,4aR)-2-methyl-4-pyrrolidin-1-yl-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline (PubChem CID 18641595) has the molecular formula C14H24N2 and a molecular weight of 220.36 g/mol. Its IUPAC name is (4R,4aR)-2-methyl-4-pyrrolidin-1-yl-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline.

Molecular Properties

Compound Name(4R,4aR)-2-methyl-4-pyrrolidin-1-yl-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline
PubChem CID18641595
Molecular FormulaC14H24N2
Molecular Weight220.36 g/mol
Exact Mass220.19
IUPAC Name(4R,4aR)-2-methyl-4-pyrrolidin-1-yl-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline
SMILESCN1CC2CC=CC[C@H]2[C@@H](N2CCCC2)C1
InChIInChI=1S/C14H24N2/c1-15-10-12-6-2-3-7-13(12)14(11-15)16-8-4-5-9-16/h2-3,12-14H,4-11H2,1H3/t12?,13-,14+/m1/s1
InChIKeyQTRMERRGFKXCTG-IUZLNWEFSA-N
XLogP1.98
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 51.98
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,4aR)-2-methyl-4-pyrrolidin-1-yl-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline?
The IUPAC name of (4R,4aR)-2-methyl-4-pyrrolidin-1-yl-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline (CID 18641595) is (4R,4aR)-2-methyl-4-pyrrolidin-1-yl-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline.
What is the SMILES notation for (4R,4aR)-2-methyl-4-pyrrolidin-1-yl-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline?
The canonical SMILES for (4R,4aR)-2-methyl-4-pyrrolidin-1-yl-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline is CN1CC2CC=CC[C@H]2[C@@H](N2CCCC2)C1.
What is the InChIKey of (4R,4aR)-2-methyl-4-pyrrolidin-1-yl-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline?
The InChIKey is QTRMERRGFKXCTG-IUZLNWEFSA-N. The full InChI is InChI=1S/C14H24N2/c1-15-10-12-6-2-3-7-13(12)14(11-15)16-8-4-5-9-16/h2-3,12-14H,4-11H2,1H3/t12?,13-,14+/m1/s1.
What are the key properties of (4R,4aR)-2-methyl-4-pyrrolidin-1-yl-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline?
(4R,4aR)-2-methyl-4-pyrrolidin-1-yl-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline has a molecular weight of 220.36 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR)-2-methyl-4-pyrrolidin-1-yl-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline is sourced from PubChem (CID 18641595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).