7-tert-butyl-2-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline

C19H31N3 — CID 171575384

IUPAC7-tert-butyl-2-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline
SMILESCN1CCN(c2cc(C(C)(C)C)cc3c2CCN(C)C3)CC1
InChIInChI=1S/C19H31N3/c1-19(2,3)16-12-15-14-21(5)7-6-17(15)18(13-16)22-10-8-20(4)9-11-22/h12-13H,6-11,14H2,1-5H3
InChIKeyPAZLYYQDFYVSGW-UHFFFAOYSA-N
MW301.48 g/mol
LogP2.72
Rot. Bonds1

About 7-tert-butyl-2-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline

7-tert-butyl-2-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline (PubChem CID 171575384) has the molecular formula C19H31N3 and a molecular weight of 301.48 g/mol. Its IUPAC name is 7-tert-butyl-2-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name7-tert-butyl-2-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline
PubChem CID171575384
Molecular FormulaC19H31N3
Molecular Weight301.48 g/mol
Exact Mass301.25
IUPAC Name7-tert-butyl-2-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline
SMILESCN1CCN(c2cc(C(C)(C)C)cc3c2CCN(C)C3)CC1
InChIInChI=1S/C19H31N3/c1-19(2,3)16-12-15-14-21(5)7-6-17(15)18(13-16)22-10-8-20(4)9-11-22/h12-13H,6-11,14H2,1-5H3
InChIKeyPAZLYYQDFYVSGW-UHFFFAOYSA-N
XLogP2.72
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.48
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-tert-butyl-2-methyl-5-piperidin-1-yl-3,4-dihydro-1H-isoquinoline
CID 171575357
4-(7-tert-butyl-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)morpholine
CID 171575387
7-tert-butyl-5-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline
CID 171575407
7-tert-butyl-2-methyl-5-prop-1-ynyl-3,4-dihydro-1H-isoquinoline
CID 171575502
7-tert-butyl-5-(methoxymethyl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 171575439
7-tert-butyl-2-methyl-5-prop-1-en-2-yl-3,4-dihydro-1H-isoquinoline
CID 171575416
4-[(7-tert-butyl-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)methyl]morpholine
CID 171575501
13,27-ditert-butyl-3,6,9,17,20,23-hexamethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-29,30-dithiolate;hydrazine;nickel
CID 6418971
7-tert-butyl-2,5-diethyl-3,4-dihydro-1H-isoquinoline
CID 167248456
1-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine
CID 70812559
7-iodo-2-methyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 18687351
4-tert-butyl-7-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-indole
CID 164933869

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 7-tert-butyl-2-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline (CID 171575384) is 7-tert-butyl-2-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 7-tert-butyl-2-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 7-tert-butyl-2-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline is CN1CCN(c2cc(C(C)(C)C)cc3c2CCN(C)C3)CC1.
What is the InChIKey of 7-tert-butyl-2-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is PAZLYYQDFYVSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3/c1-19(2,3)16-12-15-14-21(5)7-6-17(15)18(13-16)22-10-8-20(4)9-11-22/h12-13H,6-11,14H2,1-5H3.
What are the key properties of 7-tert-butyl-2-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline?
7-tert-butyl-2-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 301.48 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 171575384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).