(3S)-3-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

C16H24N2 — CID 169157679

IUPAC(3S)-3-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCC1(C)CCN(C[C@@H]2Cc3ccccc3CN2)C1
InChIInChI=1S/C16H24N2/c1-16(2)7-8-18(12-16)11-15-9-13-5-3-4-6-14(13)10-17-15/h3-6,15,17H,7-12H2,1-2H3/t15-/m0/s1
InChIKeyYZRQMXQEMXKLOW-HNNXBMFYSA-N
MW244.38 g/mol
LogP2.43
Rot. Bonds2

About (3S)-3-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

(3S)-3-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 169157679) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is (3S)-3-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name(3S)-3-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
PubChem CID169157679
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name(3S)-3-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCC1(C)CCN(C[C@@H]2Cc3ccccc3CN2)C1
InChIInChI=1S/C16H24N2/c1-16(2)7-8-18(12-16)11-15-9-13-5-3-4-6-14(13)10-17-15/h3-6,15,17H,7-12H2,1-2H3/t15-/m0/s1
InChIKeyYZRQMXQEMXKLOW-HNNXBMFYSA-N
XLogP2.43
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of (3S)-3-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline (CID 169157679) is (3S)-3-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for (3S)-3-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for (3S)-3-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline is CC1(C)CCN(C[C@@H]2Cc3ccccc3CN2)C1.
What is the InChIKey of (3S)-3-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is YZRQMXQEMXKLOW-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H24N2/c1-16(2)7-8-18(12-16)11-15-9-13-5-3-4-6-14(13)10-17-15/h3-6,15,17H,7-12H2,1-2H3/t15-/m0/s1.
What are the key properties of (3S)-3-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline?
(3S)-3-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 244.38 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 169157679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).