N-[2-(1-adamantyloxy)ethyl]-8-methoxy-6-nitro-2-oxochromene-3-carboxamide

C23H26N2O7 — CID 4917975

IUPACN-[2-(1-adamantyloxy)ethyl]-8-methoxy-6-nitro-2-oxochromene-3-carboxamide
SMILESCOc1cc([N+](=O)[O-])cc2cc(C(=O)NCCOC34CC5CC(CC(C5)C3)C4)c(=O)oc12
InChIInChI=1S/C23H26N2O7/c1-30-19-9-17(25(28)29)7-16-8-18(22(27)32-20(16)19)21(26)24-2-3-31-23-10-13-4-14(11-23)6-15(5-13)12-23/h7-9,13-15H,2-6,10-12H2,1H3,(H,24,26)
InChIKeyMGAUIWYLWMILQS-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.42
Rot. Bonds7

About N-[2-(1-adamantyloxy)ethyl]-8-methoxy-6-nitro-2-oxochromene-3-carboxamide

N-[2-(1-adamantyloxy)ethyl]-8-methoxy-6-nitro-2-oxochromene-3-carboxamide (PubChem CID 4917975) has the molecular formula C23H26N2O7 and a molecular weight of 442.47 g/mol. Its IUPAC name is N-[2-(1-adamantyloxy)ethyl]-8-methoxy-6-nitro-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(1-adamantyloxy)ethyl]-8-methoxy-6-nitro-2-oxochromene-3-carboxamide
PubChem CID4917975
Molecular FormulaC23H26N2O7
Molecular Weight442.47 g/mol
Exact Mass442.17
IUPAC NameN-[2-(1-adamantyloxy)ethyl]-8-methoxy-6-nitro-2-oxochromene-3-carboxamide
SMILESCOc1cc([N+](=O)[O-])cc2cc(C(=O)NCCOC34CC5CC(CC(C5)C3)C4)c(=O)oc12
InChIInChI=1S/C23H26N2O7/c1-30-19-9-17(25(28)29)7-16-8-18(22(27)32-20(16)19)21(26)24-2-3-31-23-10-13-4-14(11-23)6-15(5-13)12-23/h7-9,13-15H,2-6,10-12H2,1H3,(H,24,26)
InChIKeyMGAUIWYLWMILQS-UHFFFAOYSA-N
XLogP3.42
TPSA120.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', '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 N-[2-(1-adamantyloxy)ethyl]-8-methoxy-6-nitro-2-oxochromene-3-carboxamide?
The IUPAC name of N-[2-(1-adamantyloxy)ethyl]-8-methoxy-6-nitro-2-oxochromene-3-carboxamide (CID 4917975) is N-[2-(1-adamantyloxy)ethyl]-8-methoxy-6-nitro-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[2-(1-adamantyloxy)ethyl]-8-methoxy-6-nitro-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[2-(1-adamantyloxy)ethyl]-8-methoxy-6-nitro-2-oxochromene-3-carboxamide is COc1cc([N+](=O)[O-])cc2cc(C(=O)NCCOC34CC5CC(CC(C5)C3)C4)c(=O)oc12.
What is the InChIKey of N-[2-(1-adamantyloxy)ethyl]-8-methoxy-6-nitro-2-oxochromene-3-carboxamide?
The InChIKey is MGAUIWYLWMILQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O7/c1-30-19-9-17(25(28)29)7-16-8-18(22(27)32-20(16)19)21(26)24-2-3-31-23-10-13-4-14(11-23)6-15(5-13)12-23/h7-9,13-15H,2-6,10-12H2,1H3,(H,24,26).
What are the key properties of N-[2-(1-adamantyloxy)ethyl]-8-methoxy-6-nitro-2-oxochromene-3-carboxamide?
N-[2-(1-adamantyloxy)ethyl]-8-methoxy-6-nitro-2-oxochromene-3-carboxamide has a molecular weight of 442.47 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantyloxy)ethyl]-8-methoxy-6-nitro-2-oxochromene-3-carboxamide is sourced from PubChem (CID 4917975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).