N-[[(1S,5S,6R,7R)-3-[(3,4-dimethylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclobutanecarboxamide;formic acid

C24H34N2O4 — CID 155940572

IUPACN-[[(1S,5S,6R,7R)-3-[(3,4-dimethylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclobutanecarboxamide;formic acid
SMILESCc1ccc(CN2C[C@@H]3[C@H](CNC(=O)C4CCC4)[C@H]4CC[C@]3(C2)O4)cc1C.O=CO
InChIInChI=1S/C23H32N2O2.CH2O2/c1-15-6-7-17(10-16(15)2)12-25-13-20-19(11-24-22(26)18-4-3-5-18)21-8-9-23(20,14-25)27-21;2-1-3/h6-7,10,18-21H,3-5,8-9,11-14H2,1-2H3,(H,24,26);1H,(H,2,3)/t19-,20+,21+,23+;/m0./s1
InChIKeyUTQVYBAGWYMTPW-PRDIJZEFSA-N
MW414.55 g/mol
LogP2.90
Rot. Bonds5

About N-[[(1S,5S,6R,7R)-3-[(3,4-dimethylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclobutanecarboxamide;formic acid

N-[[(1S,5S,6R,7R)-3-[(3,4-dimethylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclobutanecarboxamide;formic acid (PubChem CID 155940572) has the molecular formula C24H34N2O4 and a molecular weight of 414.55 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-[(3,4-dimethylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclobutanecarboxamide;formic acid.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-[(3,4-dimethylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclobutanecarboxamide;formic acid
PubChem CID155940572
Molecular FormulaC24H34N2O4
Molecular Weight414.55 g/mol
Exact Mass414.25
IUPAC NameN-[[(1S,5S,6R,7R)-3-[(3,4-dimethylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclobutanecarboxamide;formic acid
SMILESCc1ccc(CN2C[C@@H]3[C@H](CNC(=O)C4CCC4)[C@H]4CC[C@]3(C2)O4)cc1C.O=CO
InChIInChI=1S/C23H32N2O2.CH2O2/c1-15-6-7-17(10-16(15)2)12-25-13-20-19(11-24-22(26)18-4-3-5-18)21-8-9-23(20,14-25)27-21;2-1-3/h6-7,10,18-21H,3-5,8-9,11-14H2,1-2H3,(H,24,26);1H,(H,2,3)/t19-,20+,21+,23+;/m0./s1
InChIKeyUTQVYBAGWYMTPW-PRDIJZEFSA-N
XLogP2.90
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-[(3,4-dimethylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclobutanecarboxamide;formic acid?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-[(3,4-dimethylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclobutanecarboxamide;formic acid (CID 155940572) is N-[[(1S,5S,6R,7R)-3-[(3,4-dimethylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclobutanecarboxamide;formic acid.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-[(3,4-dimethylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclobutanecarboxamide;formic acid?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-[(3,4-dimethylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclobutanecarboxamide;formic acid is Cc1ccc(CN2C[C@@H]3[C@H](CNC(=O)C4CCC4)[C@H]4CC[C@]3(C2)O4)cc1C.O=CO.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-[(3,4-dimethylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclobutanecarboxamide;formic acid?
The InChIKey is UTQVYBAGWYMTPW-PRDIJZEFSA-N. The full InChI is InChI=1S/C23H32N2O2.CH2O2/c1-15-6-7-17(10-16(15)2)12-25-13-20-19(11-24-22(26)18-4-3-5-18)21-8-9-23(20,14-25)27-21;2-1-3/h6-7,10,18-21H,3-5,8-9,11-14H2,1-2H3,(H,24,26);1H,(H,2,3)/t19-,20+,21+,23+;/m0./s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-[(3,4-dimethylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclobutanecarboxamide;formic acid?
N-[[(1S,5S,6R,7R)-3-[(3,4-dimethylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclobutanecarboxamide;formic acid has a molecular weight of 414.55 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S,6R,7R)-3-[(3,4-dimethylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclobutanecarboxamide;formic acid is sourced from PubChem (CID 155940572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).