4-cyclopentylpiperazine-1-carbaldehyde;2-ethyl-6-(4-ethylphenyl)-3,4-dihydro-1H-isoquinoline

C29H41N3O — CID 143540713

IUPAC4-cyclopentylpiperazine-1-carbaldehyde;2-ethyl-6-(4-ethylphenyl)-3,4-dihydro-1H-isoquinoline
SMILESCCc1ccc(-c2ccc3c(c2)CCN(CC)C3)cc1.O=CN1CCN(C2CCCC2)CC1
InChIInChI=1S/C19H23N.C10H18N2O/c1-3-15-5-7-16(8-6-15)17-9-10-19-14-20(4-2)12-11-18(19)13-17;13-9-11-5-7-12(8-6-11)10-3-1-2-4-10/h5-10,13H,3-4,11-12,14H2,1-2H3;9-10H,1-8H2
InChIKeyKYUPXSUSESYXMO-UHFFFAOYSA-N
MW447.67 g/mol
LogP5.00
Rot. Bonds5

About 4-cyclopentylpiperazine-1-carbaldehyde;2-ethyl-6-(4-ethylphenyl)-3,4-dihydro-1H-isoquinoline

4-cyclopentylpiperazine-1-carbaldehyde;2-ethyl-6-(4-ethylphenyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 143540713) has the molecular formula C29H41N3O and a molecular weight of 447.67 g/mol. Its IUPAC name is 4-cyclopentylpiperazine-1-carbaldehyde;2-ethyl-6-(4-ethylphenyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name4-cyclopentylpiperazine-1-carbaldehyde;2-ethyl-6-(4-ethylphenyl)-3,4-dihydro-1H-isoquinoline
PubChem CID143540713
Molecular FormulaC29H41N3O
Molecular Weight447.67 g/mol
Exact Mass447.32
IUPAC Name4-cyclopentylpiperazine-1-carbaldehyde;2-ethyl-6-(4-ethylphenyl)-3,4-dihydro-1H-isoquinoline
SMILESCCc1ccc(-c2ccc3c(c2)CCN(CC)C3)cc1.O=CN1CCN(C2CCCC2)CC1
InChIInChI=1S/C19H23N.C10H18N2O/c1-3-15-5-7-16(8-6-15)17-9-10-19-14-20(4-2)12-11-18(19)13-17;13-9-11-5-7-12(8-6-11)10-3-1-2-4-10/h5-10,13H,3-4,11-12,14H2,1-2H3;9-10H,1-8H2
InChIKeyKYUPXSUSESYXMO-UHFFFAOYSA-N
XLogP5.00
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.67
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

trans-2-Methyl-7-phenyl-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline
CID 10468793
1'-[(2-Acetyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]
CID 11624970
N,N,7,8-tetramethyl-4-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
CID 24901536
7,8-Dimethyl-4-phenyl-2-(piperidin-1-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline
CID 24901538
N-[3-(dimethylamino)propyl]-N,7,8-trimethyl-4-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
CID 24901539
cis-2-Ethyl-7-phenyl-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline
CID 13457895
1-[4-[[4-[4-(Piperidin-1-ylmethyl)phenyl]phenyl]methyl]piperazin-1-yl]ethanone
CID 44414369
(S)-1-(6-((diethylamino)methyl)-1,2,3,4-tetrahydronaphthalen-2-yl)-4-phenethylpiperazin-2-one
CID 44424061
Methyl 7,8-dimethyl-4-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 24901532
cis-7-Phenyl-2-propyl-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline
CID 13457903
2,7-Dimethyl-1,2,3,6,7,8-hexahydrobenzo[lmn][3,8]phenanthroline
CID 902228
US10072008, Example 5
CID 122667725

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentylpiperazine-1-carbaldehyde;2-ethyl-6-(4-ethylphenyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 4-cyclopentylpiperazine-1-carbaldehyde;2-ethyl-6-(4-ethylphenyl)-3,4-dihydro-1H-isoquinoline (CID 143540713) is 4-cyclopentylpiperazine-1-carbaldehyde;2-ethyl-6-(4-ethylphenyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 4-cyclopentylpiperazine-1-carbaldehyde;2-ethyl-6-(4-ethylphenyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 4-cyclopentylpiperazine-1-carbaldehyde;2-ethyl-6-(4-ethylphenyl)-3,4-dihydro-1H-isoquinoline is CCc1ccc(-c2ccc3c(c2)CCN(CC)C3)cc1.O=CN1CCN(C2CCCC2)CC1.
What is the InChIKey of 4-cyclopentylpiperazine-1-carbaldehyde;2-ethyl-6-(4-ethylphenyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is KYUPXSUSESYXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N.C10H18N2O/c1-3-15-5-7-16(8-6-15)17-9-10-19-14-20(4-2)12-11-18(19)13-17;13-9-11-5-7-12(8-6-11)10-3-1-2-4-10/h5-10,13H,3-4,11-12,14H2,1-2H3;9-10H,1-8H2.
What are the key properties of 4-cyclopentylpiperazine-1-carbaldehyde;2-ethyl-6-(4-ethylphenyl)-3,4-dihydro-1H-isoquinoline?
4-cyclopentylpiperazine-1-carbaldehyde;2-ethyl-6-(4-ethylphenyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 447.67 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentylpiperazine-1-carbaldehyde;2-ethyl-6-(4-ethylphenyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 143540713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).