8-phenyl-2-propyl-6-(4-pyridin-2-ylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-5-carbonitrile

C28H31N5 — CID 11048406

IUPAC8-phenyl-2-propyl-6-(4-pyridin-2-ylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-5-carbonitrile
SMILESCCCN1CCc2c(C#N)c(N3CCN(c4ccccn4)CC3)cc(-c3ccccc3)c2C1
InChIInChI=1S/C28H31N5/c1-2-13-31-14-11-23-25(20-29)27(19-24(26(23)21-31)22-8-4-3-5-9-22)32-15-17-33(18-16-32)28-10-6-7-12-30-28/h3-10,12,19H,2,11,13-18,21H2,1H3
InChIKeyVQDICNUBVYKXMR-UHFFFAOYSA-N
MW437.59 g/mol
LogP4.71
Rot. Bonds5

About 8-phenyl-2-propyl-6-(4-pyridin-2-ylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-5-carbonitrile

8-phenyl-2-propyl-6-(4-pyridin-2-ylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-5-carbonitrile (PubChem CID 11048406) has the molecular formula C28H31N5 and a molecular weight of 437.59 g/mol. Its IUPAC name is 8-phenyl-2-propyl-6-(4-pyridin-2-ylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-5-carbonitrile.

Molecular Properties

Compound Name8-phenyl-2-propyl-6-(4-pyridin-2-ylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-5-carbonitrile
PubChem CID11048406
Molecular FormulaC28H31N5
Molecular Weight437.59 g/mol
Exact Mass437.26
IUPAC Name8-phenyl-2-propyl-6-(4-pyridin-2-ylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-5-carbonitrile
SMILESCCCN1CCc2c(C#N)c(N3CCN(c4ccccn4)CC3)cc(-c3ccccc3)c2C1
InChIInChI=1S/C28H31N5/c1-2-13-31-14-11-23-25(20-29)27(19-24(26(23)21-31)22-8-4-3-5-9-22)32-15-17-33(18-16-32)28-10-6-7-12-30-28/h3-10,12,19H,2,11,13-18,21H2,1H3
InChIKeyVQDICNUBVYKXMR-UHFFFAOYSA-N
XLogP4.71
TPSA46.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

4-phenyl-3-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
CID 126635426
4-(4-chlorophenyl)-2-cyclopropyl-6-(4-pyridin-2-ylpiperazin-1-yl)benzonitrile
CID 139197896
1-[(2-phenylphenyl)methyl]-4-pyridin-2-ylpiperazine
CID 44756170
3-chloro-4-(4-pyridin-2-ylpiperazin-1-yl)benzonitrile
CID 63087366
5-phenyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2-oxazole
CID 8616101
4-phenyl-2-pyridin-2-yl-6-pyrrolidin-1-ylbenzonitrile
CID 72697030
2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]benzonitrile
CID 175765241
2-ethoxy-4-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrido[4,3-b][1,8]naphthyridine-3-carbonitrile
CID 14936511
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 51653507
4-(4-ethylpiperazin-1-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine
CID 112858073
2,2-dimethyl-5-(4-pyridin-2-ylpiperazin-1-yl)pentanenitrile
CID 65257131
methanamine;1-methyl-4-pyridin-2-ylpiperazine
CID 145148686

Frequently Asked Questions

What is the IUPAC name of 8-phenyl-2-propyl-6-(4-pyridin-2-ylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-5-carbonitrile?
The IUPAC name of 8-phenyl-2-propyl-6-(4-pyridin-2-ylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-5-carbonitrile (CID 11048406) is 8-phenyl-2-propyl-6-(4-pyridin-2-ylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-5-carbonitrile.
What is the SMILES notation for 8-phenyl-2-propyl-6-(4-pyridin-2-ylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-5-carbonitrile?
The canonical SMILES for 8-phenyl-2-propyl-6-(4-pyridin-2-ylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-5-carbonitrile is CCCN1CCc2c(C#N)c(N3CCN(c4ccccn4)CC3)cc(-c3ccccc3)c2C1.
What is the InChIKey of 8-phenyl-2-propyl-6-(4-pyridin-2-ylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-5-carbonitrile?
The InChIKey is VQDICNUBVYKXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5/c1-2-13-31-14-11-23-25(20-29)27(19-24(26(23)21-31)22-8-4-3-5-9-22)32-15-17-33(18-16-32)28-10-6-7-12-30-28/h3-10,12,19H,2,11,13-18,21H2,1H3.
What are the key properties of 8-phenyl-2-propyl-6-(4-pyridin-2-ylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-5-carbonitrile?
8-phenyl-2-propyl-6-(4-pyridin-2-ylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-5-carbonitrile has a molecular weight of 437.59 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenyl-2-propyl-6-(4-pyridin-2-ylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-5-carbonitrile is sourced from PubChem (CID 11048406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).