3,4-dihydro-1H-isoquinolin-2-yl-[1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carbonyl]piperidin-4-yl]methanone

C31H37N3O2 — CID 46565869

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carbonyl]piperidin-4-yl]methanone
SMILESCc1cc(C(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)c(C)n1-c1ccc(C(C)C)cc1
InChIInChI=1S/C31H37N3O2/c1-21(2)24-9-11-28(12-10-24)34-22(3)19-29(23(34)4)31(36)32-16-14-26(15-17-32)30(35)33-18-13-25-7-5-6-8-27(25)20-33/h5-12,19,21,26H,13-18,20H2,1-4H3
InChIKeyBNJADRYWISLUMV-UHFFFAOYSA-N
MW483.66 g/mol
LogP5.65
Rot. Bonds4

About 3,4-dihydro-1H-isoquinolin-2-yl-[1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carbonyl]piperidin-4-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carbonyl]piperidin-4-yl]methanone (PubChem CID 46565869) has the molecular formula C31H37N3O2 and a molecular weight of 483.66 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carbonyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carbonyl]piperidin-4-yl]methanone
PubChem CID46565869
Molecular FormulaC31H37N3O2
Molecular Weight483.66 g/mol
Exact Mass483.29
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carbonyl]piperidin-4-yl]methanone
SMILESCc1cc(C(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)c(C)n1-c1ccc(C(C)C)cc1
InChIInChI=1S/C31H37N3O2/c1-21(2)24-9-11-28(12-10-24)34-22(3)19-29(23(34)4)31(36)32-16-14-26(15-17-32)30(35)33-18-13-25-7-5-6-8-27(25)20-33/h5-12,19,21,26H,13-18,20H2,1-4H3
InChIKeyBNJADRYWISLUMV-UHFFFAOYSA-N
XLogP5.65
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.66
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carbonyl]piperidin-4-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carbonyl]piperidin-4-yl]methanone (CID 46565869) is 3,4-dihydro-1H-isoquinolin-2-yl-[1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carbonyl]piperidin-4-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carbonyl]piperidin-4-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carbonyl]piperidin-4-yl]methanone is Cc1cc(C(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)c(C)n1-c1ccc(C(C)C)cc1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carbonyl]piperidin-4-yl]methanone?
The InChIKey is BNJADRYWISLUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O2/c1-21(2)24-9-11-28(12-10-24)34-22(3)19-29(23(34)4)31(36)32-16-14-26(15-17-32)30(35)33-18-13-25-7-5-6-8-27(25)20-33/h5-12,19,21,26H,13-18,20H2,1-4H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carbonyl]piperidin-4-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carbonyl]piperidin-4-yl]methanone has a molecular weight of 483.66 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carbonyl]piperidin-4-yl]methanone is sourced from PubChem (CID 46565869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).