N-[[8-(1-adamantyl)spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide

C27H35NO4 — CID 73082588

IUPACN-[[8-(1-adamantyl)spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide
SMILESO=CNCC1OC(C23CC4CC(CC(C4)C2)C3)Cc2c1ccc1c2OC2(CCCCC2)O1
InChIInChI=1S/C27H35NO4/c29-16-28-15-23-20-4-5-22-25(32-27(31-22)6-2-1-3-7-27)21(20)11-24(30-23)26-12-17-8-18(13-26)10-19(9-17)14-26/h4-5,16-19,23-24H,1-3,6-15H2,(H,28,29)
InChIKeyODKQNFLQYLXUDX-UHFFFAOYSA-N
MW437.58 g/mol
LogP5.06
Rot. Bonds4

About N-[[8-(1-adamantyl)spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide

N-[[8-(1-adamantyl)spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide (PubChem CID 73082588) has the molecular formula C27H35NO4 and a molecular weight of 437.58 g/mol. Its IUPAC name is N-[[8-(1-adamantyl)spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide.

Molecular Properties

Compound NameN-[[8-(1-adamantyl)spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide
PubChem CID73082588
Molecular FormulaC27H35NO4
Molecular Weight437.58 g/mol
Exact Mass437.26
IUPAC NameN-[[8-(1-adamantyl)spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide
SMILESO=CNCC1OC(C23CC4CC(CC(C4)C2)C3)Cc2c1ccc1c2OC2(CCCCC2)O1
InChIInChI=1S/C27H35NO4/c29-16-28-15-23-20-4-5-22-25(32-27(31-22)6-2-1-3-7-27)21(20)11-24(30-23)26-12-17-8-18(13-26)10-19(9-17)14-26/h4-5,16-19,23-24H,1-3,6-15H2,(H,28,29)
InChIKeyODKQNFLQYLXUDX-UHFFFAOYSA-N
XLogP5.06
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-[[8-(1-adamantyl)spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[8-(1-adamantyl)spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide?
The IUPAC name of N-[[8-(1-adamantyl)spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide (CID 73082588) is N-[[8-(1-adamantyl)spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide.
What is the SMILES notation for N-[[8-(1-adamantyl)spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide?
The canonical SMILES for N-[[8-(1-adamantyl)spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide is O=CNCC1OC(C23CC4CC(CC(C4)C2)C3)Cc2c1ccc1c2OC2(CCCCC2)O1.
What is the InChIKey of N-[[8-(1-adamantyl)spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide?
The InChIKey is ODKQNFLQYLXUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO4/c29-16-28-15-23-20-4-5-22-25(32-27(31-22)6-2-1-3-7-27)21(20)11-24(30-23)26-12-17-8-18(13-26)10-19(9-17)14-26/h4-5,16-19,23-24H,1-3,6-15H2,(H,28,29).
What are the key properties of N-[[8-(1-adamantyl)spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide?
N-[[8-(1-adamantyl)spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide has a molecular weight of 437.58 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[8-(1-adamantyl)spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide is sourced from PubChem (CID 73082588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).