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

C25H36N2O4 — CID 155940343

IUPACN-[[(1S,5S,6R,7R)-3-(cyclobutylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-(4-methylphenyl)propanamide;formic acid
SMILESCc1ccc(CCC(=O)NC[C@H]2[C@H]3CN(CC4CCC4)C[C@]34CC[C@H]2O4)cc1.O=CO
InChIInChI=1S/C24H34N2O2.CH2O2/c1-17-5-7-18(8-6-17)9-10-23(27)25-13-20-21-15-26(14-19-3-2-4-19)16-24(21)12-11-22(20)28-24;2-1-3/h5-8,19-22H,2-4,9-16H2,1H3,(H,25,27);1H,(H,2,3)/t20-,21+,22+,24+;/m0./s1
InChIKeyBMZIITACRYEILT-NWSZXHTMSA-N
MW428.57 g/mol
LogP3.02
Rot. Bonds7

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

N-[[(1S,5S,6R,7R)-3-(cyclobutylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-(4-methylphenyl)propanamide;formic acid (PubChem CID 155940343) has the molecular formula C25H36N2O4 and a molecular weight of 428.57 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-(cyclobutylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-(4-methylphenyl)propanamide;formic acid.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-(cyclobutylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-(4-methylphenyl)propanamide;formic acid
PubChem CID155940343
Molecular FormulaC25H36N2O4
Molecular Weight428.57 g/mol
Exact Mass428.27
IUPAC NameN-[[(1S,5S,6R,7R)-3-(cyclobutylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-(4-methylphenyl)propanamide;formic acid
SMILESCc1ccc(CCC(=O)NC[C@H]2[C@H]3CN(CC4CCC4)C[C@]34CC[C@H]2O4)cc1.O=CO
InChIInChI=1S/C24H34N2O2.CH2O2/c1-17-5-7-18(8-6-17)9-10-23(27)25-13-20-21-15-26(14-19-3-2-4-19)16-24(21)12-11-22(20)28-24;2-1-3/h5-8,19-22H,2-4,9-16H2,1H3,(H,25,27);1H,(H,2,3)/t20-,21+,22+,24+;/m0./s1
InChIKeyBMZIITACRYEILT-NWSZXHTMSA-N
XLogP3.02
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[(1S,5S,6R,7R)-3-(cyclobutylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-(4-methylphenyl)propanamide;formic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-(cyclobutylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-(4-methylphenyl)propanamide;formic acid?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-(cyclobutylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-(4-methylphenyl)propanamide;formic acid (CID 155940343) is N-[[(1S,5S,6R,7R)-3-(cyclobutylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-(4-methylphenyl)propanamide;formic acid.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-(cyclobutylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-(4-methylphenyl)propanamide;formic acid?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-(cyclobutylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-(4-methylphenyl)propanamide;formic acid is Cc1ccc(CCC(=O)NC[C@H]2[C@H]3CN(CC4CCC4)C[C@]34CC[C@H]2O4)cc1.O=CO.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-(cyclobutylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-(4-methylphenyl)propanamide;formic acid?
The InChIKey is BMZIITACRYEILT-NWSZXHTMSA-N. The full InChI is InChI=1S/C24H34N2O2.CH2O2/c1-17-5-7-18(8-6-17)9-10-23(27)25-13-20-21-15-26(14-19-3-2-4-19)16-24(21)12-11-22(20)28-24;2-1-3/h5-8,19-22H,2-4,9-16H2,1H3,(H,25,27);1H,(H,2,3)/t20-,21+,22+,24+;/m0./s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-(cyclobutylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-(4-methylphenyl)propanamide;formic acid?
N-[[(1S,5S,6R,7R)-3-(cyclobutylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-(4-methylphenyl)propanamide;formic acid has a molecular weight of 428.57 g/mol, XLogP of 3.02, 7 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-(cyclobutylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-(4-methylphenyl)propanamide;formic acid is sourced from PubChem (CID 155940343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).