[[2-(1-adamantyl)acetyl]amino] N-(4-methyl-2-oxochromen-7-yl)carbamate

C23H26N2O5 — CID 72712579

IUPAC[[2-(1-adamantyl)acetyl]amino] N-(4-methyl-2-oxochromen-7-yl)carbamate
SMILESCc1cc(=O)oc2cc(NC(=O)ONC(=O)CC34CC5CC(CC(C5)C3)C4)ccc12
InChIInChI=1S/C23H26N2O5/c1-13-4-21(27)29-19-8-17(2-3-18(13)19)24-22(28)30-25-20(26)12-23-9-14-5-15(10-23)7-16(6-14)11-23/h2-4,8,14-16H,5-7,9-12H2,1H3,(H,24,28)(H,25,26)
InChIKeyNCUDUCYYLYHYDR-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.29
Rot. Bonds3

About [[2-(1-adamantyl)acetyl]amino] N-(4-methyl-2-oxochromen-7-yl)carbamate

[[2-(1-adamantyl)acetyl]amino] N-(4-methyl-2-oxochromen-7-yl)carbamate (PubChem CID 72712579) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is [[2-(1-adamantyl)acetyl]amino] N-(4-methyl-2-oxochromen-7-yl)carbamate.

Molecular Properties

Compound Name[[2-(1-adamantyl)acetyl]amino] N-(4-methyl-2-oxochromen-7-yl)carbamate
PubChem CID72712579
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name[[2-(1-adamantyl)acetyl]amino] N-(4-methyl-2-oxochromen-7-yl)carbamate
SMILESCc1cc(=O)oc2cc(NC(=O)ONC(=O)CC34CC5CC(CC(C5)C3)C4)ccc12
InChIInChI=1S/C23H26N2O5/c1-13-4-21(27)29-19-8-17(2-3-18(13)19)24-22(28)30-25-20(26)12-23-9-14-5-15(10-23)7-16(6-14)11-23/h2-4,8,14-16H,5-7,9-12H2,1H3,(H,24,28)(H,25,26)
InChIKeyNCUDUCYYLYHYDR-UHFFFAOYSA-N
XLogP4.29
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methyl-2-oxochromen-7-yl)adamantane-1-carboxamide
CID 26053155
2-amino-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 688482
butyl N-(4-methyl-2-oxochromen-7-yl)carbamate
CID 3690863
3-cyclopentyl-N-(4-methyl-2-oxochromen-7-yl)propanamide
CID 26878521
N-(4-methyl-2-oxochromen-7-yl)cyclopropanecarboxamide
CID 26878502
[(2S)-2,3,3-trimethylbutyl] N-(4-methyl-2-oxochromen-7-yl)carbamate
CID 146254066
N-(4-methyl-2-oxochromen-7-yl)-2-(piperidin-4-ylamino)acetamide
CID 134131876
N'-hydroxy-N-(4-methyl-2-oxochromen-7-yl)octanediamide
CID 53393956
2-(3,4-dimethoxyphenyl)-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 2166757
1-[4-(1-adamantylsulfamoyl)phenyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 19679150
2-amino-4-methyl-N-(4-methyl-2-oxochromen-7-yl)pentanamide
CID 5141464
2-(4-chlorophenoxy)-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 2675768

Frequently Asked Questions

What is the IUPAC name of [[2-(1-adamantyl)acetyl]amino] N-(4-methyl-2-oxochromen-7-yl)carbamate?
The IUPAC name of [[2-(1-adamantyl)acetyl]amino] N-(4-methyl-2-oxochromen-7-yl)carbamate (CID 72712579) is [[2-(1-adamantyl)acetyl]amino] N-(4-methyl-2-oxochromen-7-yl)carbamate.
What is the SMILES notation for [[2-(1-adamantyl)acetyl]amino] N-(4-methyl-2-oxochromen-7-yl)carbamate?
The canonical SMILES for [[2-(1-adamantyl)acetyl]amino] N-(4-methyl-2-oxochromen-7-yl)carbamate is Cc1cc(=O)oc2cc(NC(=O)ONC(=O)CC34CC5CC(CC(C5)C3)C4)ccc12.
What is the InChIKey of [[2-(1-adamantyl)acetyl]amino] N-(4-methyl-2-oxochromen-7-yl)carbamate?
The InChIKey is NCUDUCYYLYHYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-13-4-21(27)29-19-8-17(2-3-18(13)19)24-22(28)30-25-20(26)12-23-9-14-5-15(10-23)7-16(6-14)11-23/h2-4,8,14-16H,5-7,9-12H2,1H3,(H,24,28)(H,25,26).
What are the key properties of [[2-(1-adamantyl)acetyl]amino] N-(4-methyl-2-oxochromen-7-yl)carbamate?
[[2-(1-adamantyl)acetyl]amino] N-(4-methyl-2-oxochromen-7-yl)carbamate has a molecular weight of 410.47 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(1-adamantyl)acetyl]amino] N-(4-methyl-2-oxochromen-7-yl)carbamate is sourced from PubChem (CID 72712579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).