2-[5-(2,2-dimethylpiperidin-1-yl)hexa-1,5-dien-2-yl]-3,4,6,7-tetrahydro-1H-isoquinoline

C22H34N2 — CID 134312092

IUPAC2-[5-(2,2-dimethylpiperidin-1-yl)hexa-1,5-dien-2-yl]-3,4,6,7-tetrahydro-1H-isoquinoline
SMILESC=C(CCC(=C)N1CCCCC1(C)C)N1CCC2=CCCC=C2C1
InChIInChI=1S/C22H34N2/c1-18(23-16-13-20-9-5-6-10-21(20)17-23)11-12-19(2)24-15-8-7-14-22(24,3)4/h9-10H,1-2,5-8,11-17H2,3-4H3
InChIKeyYQDCEHFSYMIOGM-UHFFFAOYSA-N
MW326.53 g/mol
LogP5.41
Rot. Bonds5

About 2-[5-(2,2-dimethylpiperidin-1-yl)hexa-1,5-dien-2-yl]-3,4,6,7-tetrahydro-1H-isoquinoline

2-[5-(2,2-dimethylpiperidin-1-yl)hexa-1,5-dien-2-yl]-3,4,6,7-tetrahydro-1H-isoquinoline (PubChem CID 134312092) has the molecular formula C22H34N2 and a molecular weight of 326.53 g/mol. Its IUPAC name is 2-[5-(2,2-dimethylpiperidin-1-yl)hexa-1,5-dien-2-yl]-3,4,6,7-tetrahydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[5-(2,2-dimethylpiperidin-1-yl)hexa-1,5-dien-2-yl]-3,4,6,7-tetrahydro-1H-isoquinoline
PubChem CID134312092
Molecular FormulaC22H34N2
Molecular Weight326.53 g/mol
Exact Mass326.27
IUPAC Name2-[5-(2,2-dimethylpiperidin-1-yl)hexa-1,5-dien-2-yl]-3,4,6,7-tetrahydro-1H-isoquinoline
SMILESC=C(CCC(=C)N1CCCCC1(C)C)N1CCC2=CCCC=C2C1
InChIInChI=1S/C22H34N2/c1-18(23-16-13-20-9-5-6-10-21(20)17-23)11-12-19(2)24-15-8-7-14-22(24,3)4/h9-10H,1-2,5-8,11-17H2,3-4H3
InChIKeyYQDCEHFSYMIOGM-UHFFFAOYSA-N
XLogP5.41
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.53
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[5-(2,2-dimethylpiperidin-1-yl)hexa-1,5-dien-2-yl]-3,4,6,7-tetrahydro-1H-isoquinoline with MolForge

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Related Compounds

6,6,8-trimethyl-9-propan-2-yl-1-propan-2-ylidene-3,4-dihydro-2H-quinolizine
CID 58291447
8-ethyl-6,6-dimethyl-9-propan-2-yl-1-propan-2-ylidene-3,4-dihydro-2H-quinolizine
CID 58291547
6,6,8-trimethyl-1-methylidene-9-propan-2-yl-3,4-dihydro-2H-quinolizine
CID 130378535
1-(5-Ethylcyclohexa-1,5-dien-1-yl)-4-piperidin-1-ylpiperidine
CID 139400853
ethane;(1E,2Z)-2-ethylidene-1-prop-2-enylidene-4,6,7,8-tetrahydro-3H-benzo[b]quinolizine
CID 142321855
ethane;6,6,8-trimethyl-1-methylidene-9-propan-2-yl-3,4-dihydro-2H-quinolizine
CID 144036617
ethane;6,6,8,9-tetramethyl-1-methylidene-3,4-dihydro-2H-quinolizine
CID 144196339
(2E,3Z)-1-tert-butyl-2,3-bis(prop-2-enylidene)-4a,8a-dihydro-4H-quinoline
CID 146516424
1-methyl-6-[(1-methyl-3,4,4a,5-tetrahydro-2H-quinolin-6-yl)methyl]-3,4,4a,5-tetrahydro-2H-quinoline
CID 153717174
N-[1-[1-(6,7-dihydronaphthalen-1-ylmethyl)-4-methylpiperidin-4-yl]ethenyl]-N-methylprop-2-en-1-amine
CID 155274273
2-methylidene-4-(2-piperidin-1-ylpropan-2-yl)-1-[(Z)-prop-1-enyl]pyridine
CID 155349632
1-[(Z)-hex-2-en-2-yl]-2-methylidene-5-(3-piperidin-1-ylprop-1-en-2-yl)-3-propylpyridine
CID 156450797

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,2-dimethylpiperidin-1-yl)hexa-1,5-dien-2-yl]-3,4,6,7-tetrahydro-1H-isoquinoline?
The IUPAC name of 2-[5-(2,2-dimethylpiperidin-1-yl)hexa-1,5-dien-2-yl]-3,4,6,7-tetrahydro-1H-isoquinoline (CID 134312092) is 2-[5-(2,2-dimethylpiperidin-1-yl)hexa-1,5-dien-2-yl]-3,4,6,7-tetrahydro-1H-isoquinoline.
What is the SMILES notation for 2-[5-(2,2-dimethylpiperidin-1-yl)hexa-1,5-dien-2-yl]-3,4,6,7-tetrahydro-1H-isoquinoline?
The canonical SMILES for 2-[5-(2,2-dimethylpiperidin-1-yl)hexa-1,5-dien-2-yl]-3,4,6,7-tetrahydro-1H-isoquinoline is C=C(CCC(=C)N1CCCCC1(C)C)N1CCC2=CCCC=C2C1.
What is the InChIKey of 2-[5-(2,2-dimethylpiperidin-1-yl)hexa-1,5-dien-2-yl]-3,4,6,7-tetrahydro-1H-isoquinoline?
The InChIKey is YQDCEHFSYMIOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2/c1-18(23-16-13-20-9-5-6-10-21(20)17-23)11-12-19(2)24-15-8-7-14-22(24,3)4/h9-10H,1-2,5-8,11-17H2,3-4H3.
What are the key properties of 2-[5-(2,2-dimethylpiperidin-1-yl)hexa-1,5-dien-2-yl]-3,4,6,7-tetrahydro-1H-isoquinoline?
2-[5-(2,2-dimethylpiperidin-1-yl)hexa-1,5-dien-2-yl]-3,4,6,7-tetrahydro-1H-isoquinoline has a molecular weight of 326.53 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,2-dimethylpiperidin-1-yl)hexa-1,5-dien-2-yl]-3,4,6,7-tetrahydro-1H-isoquinoline is sourced from PubChem (CID 134312092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).