5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline

C18H27N3 — CID 104557395

IUPAC5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESc1cc2c(c(CN3CCN(CC4CC4)CC3)c1)CCNC2
InChIInChI=1S/C18H27N3/c1-2-16-12-19-7-6-18(16)17(3-1)14-21-10-8-20(9-11-21)13-15-4-5-15/h1-3,15,19H,4-14H2
InChIKeyOHKNTVVYROCVRS-UHFFFAOYSA-N
MW285.43 g/mol
LogP1.86
Rot. Bonds4

About 5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline

5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 104557395) has the molecular formula C18H27N3 and a molecular weight of 285.43 g/mol. Its IUPAC name is 5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline
PubChem CID104557395
Molecular FormulaC18H27N3
Molecular Weight285.43 g/mol
Exact Mass285.22
IUPAC Name5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESc1cc2c(c(CN3CCN(CC4CC4)CC3)c1)CCNC2
InChIInChI=1S/C18H27N3/c1-2-16-12-19-7-6-18(16)17(3-1)14-21-10-8-20(9-11-21)13-15-4-5-15/h1-3,15,19H,4-14H2
InChIKeyOHKNTVVYROCVRS-UHFFFAOYSA-N
XLogP1.86
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 20825799
5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline
CID 104557579
N,N-dimethyl-1-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)pyrrolidin-3-amine
CID 104557518
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline
CID 104557329
5-[(2,4-dimethylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 104557490
5-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-1,2,3,4-tetrahydroisoquinoline
CID 104557510
ethane;4-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1H-isoindole
CID 166485971
8-(azepan-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline
CID 115104102
5-(ethoxymethyl)-1,2,3,4-tetrahydroisoquinoline
CID 54421275
N-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)propan-2-amine
CID 104557343
3-(1,2,3,4-tetrahydroisoquinolin-5-yl)propan-1-ol
CID 105445306
3-[3-oxo-4-[[4-(piperazin-1-ylmethyl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728014

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline (CID 104557395) is 5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline is c1cc2c(c(CN3CCN(CC4CC4)CC3)c1)CCNC2.
What is the InChIKey of 5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is OHKNTVVYROCVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3/c1-2-16-12-19-7-6-18(16)17(3-1)14-21-10-8-20(9-11-21)13-15-4-5-15/h1-3,15,19H,4-14H2.
What are the key properties of 5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline?
5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 285.43 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 104557395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).