2-butyl-4-cyclopentyl-4-hexan-3-yl-1,3-dihydroisoquinoline

C24H39N — CID 166724175

IUPAC2-butyl-4-cyclopentyl-4-hexan-3-yl-1,3-dihydroisoquinoline
SMILESCCCCN1Cc2ccccc2C(C(CC)CCC)(C2CCCC2)C1
InChIInChI=1S/C24H39N/c1-4-7-17-25-18-20-13-8-11-16-23(20)24(19-25,21(6-3)12-5-2)22-14-9-10-15-22/h8,11,13,16,21-22H,4-7,9-10,12,14-15,17-19H2,1-3H3
InChIKeyHHZKPMOQQXJRHW-UHFFFAOYSA-N
MW341.58 g/mol
LogP6.56
Rot. Bonds8

About 2-butyl-4-cyclopentyl-4-hexan-3-yl-1,3-dihydroisoquinoline

2-butyl-4-cyclopentyl-4-hexan-3-yl-1,3-dihydroisoquinoline (PubChem CID 166724175) has the molecular formula C24H39N and a molecular weight of 341.58 g/mol. Its IUPAC name is 2-butyl-4-cyclopentyl-4-hexan-3-yl-1,3-dihydroisoquinoline.

Molecular Properties

Compound Name2-butyl-4-cyclopentyl-4-hexan-3-yl-1,3-dihydroisoquinoline
PubChem CID166724175
Molecular FormulaC24H39N
Molecular Weight341.58 g/mol
Exact Mass341.31
IUPAC Name2-butyl-4-cyclopentyl-4-hexan-3-yl-1,3-dihydroisoquinoline
SMILESCCCCN1Cc2ccccc2C(C(CC)CCC)(C2CCCC2)C1
InChIInChI=1S/C24H39N/c1-4-7-17-25-18-20-13-8-11-16-23(20)24(19-25,21(6-3)12-5-2)22-14-9-10-15-22/h8,11,13,16,21-22H,4-7,9-10,12,14-15,17-19H2,1-3H3
InChIKeyHHZKPMOQQXJRHW-UHFFFAOYSA-N
XLogP6.56
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.58
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1R,3R)-1'-butyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-pyrrolidine]
CID 90713797
CID 119077437
CID 119077437
2-butyl-1H-phthalazine
CID 10012707
13-butyl-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 16723613
(15R)-pentacyclo[13.7.0.01,9.02,7.017,22]docosa-2,4,6,17,19,21-hexaene
CID 171404171
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
(1R,3S)-1'-decyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine]
CID 24781895
(1R,3R)-3-methoxy-1'-octylspiro[3,4-dihydroisochromene-1,3'-piperidine]
CID 68949329
(1S,3S)-1'-decyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine]
CID 44515736
2-[3-(benzylamino)propyl]-5-cyclopentyl-5-hydroxy-1,3-dihydro-2-benzazepin-4-one
CID 24867053
3-butyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline
CID 19093629
2-(1-butylpiperidin-4-yl)-3H-isoindol-1-one
CID 57273753

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-cyclopentyl-4-hexan-3-yl-1,3-dihydroisoquinoline?
The IUPAC name of 2-butyl-4-cyclopentyl-4-hexan-3-yl-1,3-dihydroisoquinoline (CID 166724175) is 2-butyl-4-cyclopentyl-4-hexan-3-yl-1,3-dihydroisoquinoline.
What is the SMILES notation for 2-butyl-4-cyclopentyl-4-hexan-3-yl-1,3-dihydroisoquinoline?
The canonical SMILES for 2-butyl-4-cyclopentyl-4-hexan-3-yl-1,3-dihydroisoquinoline is CCCCN1Cc2ccccc2C(C(CC)CCC)(C2CCCC2)C1.
What is the InChIKey of 2-butyl-4-cyclopentyl-4-hexan-3-yl-1,3-dihydroisoquinoline?
The InChIKey is HHZKPMOQQXJRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N/c1-4-7-17-25-18-20-13-8-11-16-23(20)24(19-25,21(6-3)12-5-2)22-14-9-10-15-22/h8,11,13,16,21-22H,4-7,9-10,12,14-15,17-19H2,1-3H3.
What are the key properties of 2-butyl-4-cyclopentyl-4-hexan-3-yl-1,3-dihydroisoquinoline?
2-butyl-4-cyclopentyl-4-hexan-3-yl-1,3-dihydroisoquinoline has a molecular weight of 341.58 g/mol, XLogP of 6.56, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-cyclopentyl-4-hexan-3-yl-1,3-dihydroisoquinoline is sourced from PubChem (CID 166724175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).