N-(3,4-dihydro-1H-isochromen-3-ylmethyl)adamantane-1-carboxamide

C21H27NO2 — CID 90635166

IUPACN-(3,4-dihydro-1H-isochromen-3-ylmethyl)adamantane-1-carboxamide
SMILESO=C(NCC1Cc2ccccc2CO1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27NO2/c23-20(21-9-14-5-15(10-21)7-16(6-14)11-21)22-12-19-8-17-3-1-2-4-18(17)13-24-19/h1-4,14-16,19H,5-13H2,(H,22,23)
InChIKeyRDICCEPAGDYYJB-UHFFFAOYSA-N
MW325.45 g/mol
LogP3.46
Rot. Bonds3

About N-(3,4-dihydro-1H-isochromen-3-ylmethyl)adamantane-1-carboxamide

N-(3,4-dihydro-1H-isochromen-3-ylmethyl)adamantane-1-carboxamide (PubChem CID 90635166) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-3-ylmethyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-3-ylmethyl)adamantane-1-carboxamide
PubChem CID90635166
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC NameN-(3,4-dihydro-1H-isochromen-3-ylmethyl)adamantane-1-carboxamide
SMILESO=C(NCC1Cc2ccccc2CO1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27NO2/c23-20(21-9-14-5-15(10-21)7-16(6-14)11-21)22-12-19-8-17-3-1-2-4-18(17)13-24-19/h1-4,14-16,19H,5-13H2,(H,22,23)
InChIKeyRDICCEPAGDYYJB-UHFFFAOYSA-N
XLogP3.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)adamantane-1-carboxamide?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)adamantane-1-carboxamide (CID 90635166) is N-(3,4-dihydro-1H-isochromen-3-ylmethyl)adamantane-1-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)adamantane-1-carboxamide?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)adamantane-1-carboxamide is O=C(NCC1Cc2ccccc2CO1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)adamantane-1-carboxamide?
The InChIKey is RDICCEPAGDYYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c23-20(21-9-14-5-15(10-21)7-16(6-14)11-21)22-12-19-8-17-3-1-2-4-18(17)13-24-19/h1-4,14-16,19H,5-13H2,(H,22,23).
What are the key properties of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)adamantane-1-carboxamide?
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)adamantane-1-carboxamide has a molecular weight of 325.45 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)adamantane-1-carboxamide is sourced from PubChem (CID 90635166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).