(3S,4R)-2-(2-methylpropyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one

C28H30N4O4S — CID 92686577

IUPAC(3S,4R)-2-(2-methylpropyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
SMILESCC(C)CN1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)[C@H]1c1cccs1
InChIInChI=1S/C28H30N4O4S/c1-19(2)18-31-26(24-8-5-17-37-24)25(22-6-3-4-7-23(22)27(31)33)28(34)30-15-13-29(14-16-30)20-9-11-21(12-10-20)32(35)36/h3-12,17,19,25-26H,13-16,18H2,1-2H3/t25-,26-/m1/s1
InChIKeySSKMUBASSIEJMA-CLJLJLNGSA-N
MW518.64 g/mol
LogP4.94
Rot. Bonds6

About (3S,4R)-2-(2-methylpropyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one

(3S,4R)-2-(2-methylpropyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one (PubChem CID 92686577) has the molecular formula C28H30N4O4S and a molecular weight of 518.64 g/mol. Its IUPAC name is (3S,4R)-2-(2-methylpropyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name(3S,4R)-2-(2-methylpropyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
PubChem CID92686577
Molecular FormulaC28H30N4O4S
Molecular Weight518.64 g/mol
Exact Mass518.20
IUPAC Name(3S,4R)-2-(2-methylpropyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
SMILESCC(C)CN1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)[C@H]1c1cccs1
InChIInChI=1S/C28H30N4O4S/c1-19(2)18-31-26(24-8-5-17-37-24)25(22-6-3-4-7-23(22)27(31)33)28(34)30-15-13-29(14-16-30)20-9-11-21(12-10-20)32(35)36/h3-12,17,19,25-26H,13-16,18H2,1-2H3/t25-,26-/m1/s1
InChIKeySSKMUBASSIEJMA-CLJLJLNGSA-N
XLogP4.94
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-2-(2-methylpropyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of (3S,4R)-2-(2-methylpropyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one (CID 92686577) is (3S,4R)-2-(2-methylpropyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for (3S,4R)-2-(2-methylpropyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for (3S,4R)-2-(2-methylpropyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one is CC(C)CN1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)[C@H]1c1cccs1.
What is the InChIKey of (3S,4R)-2-(2-methylpropyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
The InChIKey is SSKMUBASSIEJMA-CLJLJLNGSA-N. The full InChI is InChI=1S/C28H30N4O4S/c1-19(2)18-31-26(24-8-5-17-37-24)25(22-6-3-4-7-23(22)27(31)33)28(34)30-15-13-29(14-16-30)20-9-11-21(12-10-20)32(35)36/h3-12,17,19,25-26H,13-16,18H2,1-2H3/t25-,26-/m1/s1.
What are the key properties of (3S,4R)-2-(2-methylpropyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
(3S,4R)-2-(2-methylpropyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one has a molecular weight of 518.64 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-2-(2-methylpropyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 92686577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).