(2Z)-1-(1-adamantyl)-2-(3,3,6-trimethyl-7-nitro-2,4-dihydroisoquinolin-1-ylidene)ethanone

C24H30N2O3 — CID 22290513

IUPAC(2Z)-1-(1-adamantyl)-2-(3,3,6-trimethyl-7-nitro-2,4-dihydroisoquinolin-1-ylidene)ethanone
SMILESCc1cc2c(cc1[N+](=O)[O-])/C(=C/C(=O)C13CC4CC(CC(C4)C1)C3)NC(C)(C)C2
InChIInChI=1S/C24H30N2O3/c1-14-4-18-13-23(2,3)25-20(19(18)8-21(14)26(28)29)9-22(27)24-10-15-5-16(11-24)7-17(6-15)12-24/h4,8-9,15-17,25H,5-7,10-13H2,1-3H3/b20-9-
InChIKeyFAEMBZKEMKUIAF-UKWGHVSLSA-N
MW394.52 g/mol
LogP4.95
Rot. Bonds3

About (2Z)-1-(1-adamantyl)-2-(3,3,6-trimethyl-7-nitro-2,4-dihydroisoquinolin-1-ylidene)ethanone

(2Z)-1-(1-adamantyl)-2-(3,3,6-trimethyl-7-nitro-2,4-dihydroisoquinolin-1-ylidene)ethanone (PubChem CID 22290513) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is (2Z)-1-(1-adamantyl)-2-(3,3,6-trimethyl-7-nitro-2,4-dihydroisoquinolin-1-ylidene)ethanone.

Molecular Properties

Compound Name(2Z)-1-(1-adamantyl)-2-(3,3,6-trimethyl-7-nitro-2,4-dihydroisoquinolin-1-ylidene)ethanone
PubChem CID22290513
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name(2Z)-1-(1-adamantyl)-2-(3,3,6-trimethyl-7-nitro-2,4-dihydroisoquinolin-1-ylidene)ethanone
SMILESCc1cc2c(cc1[N+](=O)[O-])/C(=C/C(=O)C13CC4CC(CC(C4)C1)C3)NC(C)(C)C2
InChIInChI=1S/C24H30N2O3/c1-14-4-18-13-23(2,3)25-20(19(18)8-21(14)26(28)29)9-22(27)24-10-15-5-16(11-24)7-17(6-15)12-24/h4,8-9,15-17,25H,5-7,10-13H2,1-3H3/b20-9-
InChIKeyFAEMBZKEMKUIAF-UKWGHVSLSA-N
XLogP4.95
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 (2Z)-1-(1-adamantyl)-2-(3,3,6-trimethyl-7-nitro-2,4-dihydroisoquinolin-1-ylidene)ethanone?
The IUPAC name of (2Z)-1-(1-adamantyl)-2-(3,3,6-trimethyl-7-nitro-2,4-dihydroisoquinolin-1-ylidene)ethanone (CID 22290513) is (2Z)-1-(1-adamantyl)-2-(3,3,6-trimethyl-7-nitro-2,4-dihydroisoquinolin-1-ylidene)ethanone.
What is the SMILES notation for (2Z)-1-(1-adamantyl)-2-(3,3,6-trimethyl-7-nitro-2,4-dihydroisoquinolin-1-ylidene)ethanone?
The canonical SMILES for (2Z)-1-(1-adamantyl)-2-(3,3,6-trimethyl-7-nitro-2,4-dihydroisoquinolin-1-ylidene)ethanone is Cc1cc2c(cc1[N+](=O)[O-])/C(=C/C(=O)C13CC4CC(CC(C4)C1)C3)NC(C)(C)C2.
What is the InChIKey of (2Z)-1-(1-adamantyl)-2-(3,3,6-trimethyl-7-nitro-2,4-dihydroisoquinolin-1-ylidene)ethanone?
The InChIKey is FAEMBZKEMKUIAF-UKWGHVSLSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-14-4-18-13-23(2,3)25-20(19(18)8-21(14)26(28)29)9-22(27)24-10-15-5-16(11-24)7-17(6-15)12-24/h4,8-9,15-17,25H,5-7,10-13H2,1-3H3/b20-9-.
What are the key properties of (2Z)-1-(1-adamantyl)-2-(3,3,6-trimethyl-7-nitro-2,4-dihydroisoquinolin-1-ylidene)ethanone?
(2Z)-1-(1-adamantyl)-2-(3,3,6-trimethyl-7-nitro-2,4-dihydroisoquinolin-1-ylidene)ethanone has a molecular weight of 394.52 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-(1-adamantyl)-2-(3,3,6-trimethyl-7-nitro-2,4-dihydroisoquinolin-1-ylidene)ethanone is sourced from PubChem (CID 22290513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).