8-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-4-hydroxy-6,6-dimethyl-2-(4-methyl-3-nitrophenyl)-3H-imidazo[4,5-h]isoquinoline-7,9-dione

C32H35N5O7 — CID 11261931

IUPAC8-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-4-hydroxy-6,6-dimethyl-2-(4-methyl-3-nitrophenyl)-3H-imidazo[4,5-h]isoquinoline-7,9-dione
SMILESCOc1ccc(CCNCCCN2C(=O)c3c(cc(O)c4[nH]c(-c5ccc(C)c([N+](=O)[O-])c5)nc34)C(C)(C)C2=O)cc1OC
InChIInChI=1S/C32H35N5O7/c1-18-7-9-20(16-22(18)37(41)42)29-34-27-23(38)17-21-26(28(27)35-29)30(39)36(31(40)32(21,2)3)14-6-12-33-13-11-19-8-10-24(43-4)25(15-19)44-5/h7-10,15-17,33,38H,6,11-14H2,1-5H3,(H,34,35)
InChIKeyXPPWACTXJBBSDL-UHFFFAOYSA-N
MW601.66 g/mol
LogP4.65
Rot. Bonds11

About 8-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-4-hydroxy-6,6-dimethyl-2-(4-methyl-3-nitrophenyl)-3H-imidazo[4,5-h]isoquinoline-7,9-dione

8-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-4-hydroxy-6,6-dimethyl-2-(4-methyl-3-nitrophenyl)-3H-imidazo[4,5-h]isoquinoline-7,9-dione (PubChem CID 11261931) has the molecular formula C32H35N5O7 and a molecular weight of 601.66 g/mol. Its IUPAC name is 8-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-4-hydroxy-6,6-dimethyl-2-(4-methyl-3-nitrophenyl)-3H-imidazo[4,5-h]isoquinoline-7,9-dione.

Molecular Properties

Compound Name8-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-4-hydroxy-6,6-dimethyl-2-(4-methyl-3-nitrophenyl)-3H-imidazo[4,5-h]isoquinoline-7,9-dione
PubChem CID11261931
Molecular FormulaC32H35N5O7
Molecular Weight601.66 g/mol
Exact Mass601.25
IUPAC Name8-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-4-hydroxy-6,6-dimethyl-2-(4-methyl-3-nitrophenyl)-3H-imidazo[4,5-h]isoquinoline-7,9-dione
SMILESCOc1ccc(CCNCCCN2C(=O)c3c(cc(O)c4[nH]c(-c5ccc(C)c([N+](=O)[O-])c5)nc34)C(C)(C)C2=O)cc1OC
InChIInChI=1S/C32H35N5O7/c1-18-7-9-20(16-22(18)37(41)42)29-34-27-23(38)17-21-26(28(27)35-29)30(39)36(31(40)32(21,2)3)14-6-12-33-13-11-19-8-10-24(43-4)25(15-19)44-5/h7-10,15-17,33,38H,6,11-14H2,1-5H3,(H,34,35)
InChIKeyXPPWACTXJBBSDL-UHFFFAOYSA-N
XLogP4.65
TPSA159.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.66
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-4-hydroxy-6,6-dimethyl-2-(4-methyl-3-nitrophenyl)-3H-imidazo[4,5-h]isoquinoline-7,9-dione?
The IUPAC name of 8-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-4-hydroxy-6,6-dimethyl-2-(4-methyl-3-nitrophenyl)-3H-imidazo[4,5-h]isoquinoline-7,9-dione (CID 11261931) is 8-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-4-hydroxy-6,6-dimethyl-2-(4-methyl-3-nitrophenyl)-3H-imidazo[4,5-h]isoquinoline-7,9-dione.
What is the SMILES notation for 8-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-4-hydroxy-6,6-dimethyl-2-(4-methyl-3-nitrophenyl)-3H-imidazo[4,5-h]isoquinoline-7,9-dione?
The canonical SMILES for 8-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-4-hydroxy-6,6-dimethyl-2-(4-methyl-3-nitrophenyl)-3H-imidazo[4,5-h]isoquinoline-7,9-dione is COc1ccc(CCNCCCN2C(=O)c3c(cc(O)c4[nH]c(-c5ccc(C)c([N+](=O)[O-])c5)nc34)C(C)(C)C2=O)cc1OC.
What is the InChIKey of 8-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-4-hydroxy-6,6-dimethyl-2-(4-methyl-3-nitrophenyl)-3H-imidazo[4,5-h]isoquinoline-7,9-dione?
The InChIKey is XPPWACTXJBBSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O7/c1-18-7-9-20(16-22(18)37(41)42)29-34-27-23(38)17-21-26(28(27)35-29)30(39)36(31(40)32(21,2)3)14-6-12-33-13-11-19-8-10-24(43-4)25(15-19)44-5/h7-10,15-17,33,38H,6,11-14H2,1-5H3,(H,34,35).
What are the key properties of 8-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-4-hydroxy-6,6-dimethyl-2-(4-methyl-3-nitrophenyl)-3H-imidazo[4,5-h]isoquinoline-7,9-dione?
8-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-4-hydroxy-6,6-dimethyl-2-(4-methyl-3-nitrophenyl)-3H-imidazo[4,5-h]isoquinoline-7,9-dione has a molecular weight of 601.66 g/mol, XLogP of 4.65, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-4-hydroxy-6,6-dimethyl-2-(4-methyl-3-nitrophenyl)-3H-imidazo[4,5-h]isoquinoline-7,9-dione is sourced from PubChem (CID 11261931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).