1'-benzyl-2,4,4-trimethylspiro[3H-isoquinoline-1,4'-piperidine]

C23H30N2 — CID 121359918

IUPAC1'-benzyl-2,4,4-trimethylspiro[3H-isoquinoline-1,4'-piperidine]
SMILESCN1CC(C)(C)c2ccccc2C12CCN(Cc1ccccc1)CC2
InChIInChI=1S/C23H30N2/c1-22(2)18-24(3)23(21-12-8-7-11-20(21)22)13-15-25(16-14-23)17-19-9-5-4-6-10-19/h4-12H,13-18H2,1-3H3
InChIKeyTUHRVTFEHSQVDH-UHFFFAOYSA-N
MW334.51 g/mol
LogP4.40
Rot. Bonds2

About 1'-benzyl-2,4,4-trimethylspiro[3H-isoquinoline-1,4'-piperidine]

1'-benzyl-2,4,4-trimethylspiro[3H-isoquinoline-1,4'-piperidine] (PubChem CID 121359918) has the molecular formula C23H30N2 and a molecular weight of 334.51 g/mol. Its IUPAC name is 1'-benzyl-2,4,4-trimethylspiro[3H-isoquinoline-1,4'-piperidine].

Molecular Properties

Compound Name1'-benzyl-2,4,4-trimethylspiro[3H-isoquinoline-1,4'-piperidine]
PubChem CID121359918
Molecular FormulaC23H30N2
Molecular Weight334.51 g/mol
Exact Mass334.24
IUPAC Name1'-benzyl-2,4,4-trimethylspiro[3H-isoquinoline-1,4'-piperidine]
SMILESCN1CC(C)(C)c2ccccc2C12CCN(Cc1ccccc1)CC2
InChIInChI=1S/C23H30N2/c1-22(2)18-24(3)23(21-12-8-7-11-20(21)22)13-15-25(16-14-23)17-19-9-5-4-6-10-19/h4-12H,13-18H2,1-3H3
InChIKeyTUHRVTFEHSQVDH-UHFFFAOYSA-N
XLogP4.40
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.51
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-4-methylpiperidin-4-ol
CID 10845913
(3S)-1-benzyl-3-(2-methoxyphenyl)pyrrolidin-3-ol
CID 129372424
3-benzyl-6,6-dimethyl-1,3-oxazinane
CID 129106291
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
1,8-dibenzyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26143670
(3S)-1-benzyl-3-methylpiperidine-3-thiol
CID 97176105
2-benzyl-7-methyl-2,7-diazaspiro[4.4]nonane
CID 2868838
1-benzyl-4,4-dimethyl-1,5-diazocane
CID 117014627
1-benzyl-4-(2-benzylphenyl)piperidin-4-ol;hydrochloride
CID 12563566
4-[(3R)-1-benzyl-3-methylpyrrolidin-3-yl]aniline
CID 124566342
(1-benzyl-4-methylpiperidin-4-yl)methylcarbamic acid
CID 71268606
1-benzyl-4-methylpiperidine-4-carboximidamide
CID 107162081

Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-2,4,4-trimethylspiro[3H-isoquinoline-1,4'-piperidine]?
The IUPAC name of 1'-benzyl-2,4,4-trimethylspiro[3H-isoquinoline-1,4'-piperidine] (CID 121359918) is 1'-benzyl-2,4,4-trimethylspiro[3H-isoquinoline-1,4'-piperidine].
What is the SMILES notation for 1'-benzyl-2,4,4-trimethylspiro[3H-isoquinoline-1,4'-piperidine]?
The canonical SMILES for 1'-benzyl-2,4,4-trimethylspiro[3H-isoquinoline-1,4'-piperidine] is CN1CC(C)(C)c2ccccc2C12CCN(Cc1ccccc1)CC2.
What is the InChIKey of 1'-benzyl-2,4,4-trimethylspiro[3H-isoquinoline-1,4'-piperidine]?
The InChIKey is TUHRVTFEHSQVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2/c1-22(2)18-24(3)23(21-12-8-7-11-20(21)22)13-15-25(16-14-23)17-19-9-5-4-6-10-19/h4-12H,13-18H2,1-3H3.
What are the key properties of 1'-benzyl-2,4,4-trimethylspiro[3H-isoquinoline-1,4'-piperidine]?
1'-benzyl-2,4,4-trimethylspiro[3H-isoquinoline-1,4'-piperidine] has a molecular weight of 334.51 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-2,4,4-trimethylspiro[3H-isoquinoline-1,4'-piperidine] is sourced from PubChem (CID 121359918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).