4-methyl-N-[[(1S,5S,6R,7R)-3-[2-(1-methylimidazol-2-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide

C23H30N4O2 — CID 155498850

IUPAC4-methyl-N-[[(1S,5S,6R,7R)-3-[2-(1-methylimidazol-2-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
SMILESCc1ccc(C(=O)NC[C@H]2[C@H]3CN(CCc4nccn4C)C[C@]34CC[C@H]2O4)cc1
InChIInChI=1S/C23H30N4O2/c1-16-3-5-17(6-4-16)22(28)25-13-18-19-14-27(11-8-21-24-10-12-26(21)2)15-23(19)9-7-20(18)29-23/h3-6,10,12,18-20H,7-9,11,13-15H2,1-2H3,(H,25,28)/t18-,19+,20+,23+/m0/s1
InChIKeyJTONHDJVJAHVEU-DZCCDHAISA-N
MW394.52 g/mol
LogP2.18
Rot. Bonds6

About 4-methyl-N-[[(1S,5S,6R,7R)-3-[2-(1-methylimidazol-2-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide

4-methyl-N-[[(1S,5S,6R,7R)-3-[2-(1-methylimidazol-2-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide (PubChem CID 155498850) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 4-methyl-N-[[(1S,5S,6R,7R)-3-[2-(1-methylimidazol-2-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[[(1S,5S,6R,7R)-3-[2-(1-methylimidazol-2-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
PubChem CID155498850
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name4-methyl-N-[[(1S,5S,6R,7R)-3-[2-(1-methylimidazol-2-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
SMILESCc1ccc(C(=O)NC[C@H]2[C@H]3CN(CCc4nccn4C)C[C@]34CC[C@H]2O4)cc1
InChIInChI=1S/C23H30N4O2/c1-16-3-5-17(6-4-16)22(28)25-13-18-19-14-27(11-8-21-24-10-12-26(21)2)15-23(19)9-7-20(18)29-23/h3-6,10,12,18-20H,7-9,11,13-15H2,1-2H3,(H,25,28)/t18-,19+,20+,23+/m0/s1
InChIKeyJTONHDJVJAHVEU-DZCCDHAISA-N
XLogP2.18
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-methyl-N-[[(1S,5S,6R,7R)-3-[2-(1-methylimidazol-2-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide with MolForge

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Related Compounds

N-[[(1S,5S,6R,7R)-3-(2-pyridin-3-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 155507160
N-[[(1S,5S,6R,7R)-3-(2-aminopyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-methylbenzamide
CID 155507632
N-[[(1S,5S,6R,7R)-3-[(1-methylimidazol-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide
CID 169413743
N-[[(1S,5S,6R,7R)-3-ethyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methoxy-4-methylbenzamide
CID 155508708
4-chloro-N-[[(1S,5S,6R,7R)-3-(cyclobutylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 155492744
N-[[(1S,5S,6R,7R)-3-(cyclobutylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-methoxybenzamide
CID 155509236
2-methyl-N-[[(1S,5S,6R,7R)-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1H-imidazole-5-carboxamide
CID 155491652
2-[(1S,5S,6R,7R)-6-[[3-(4-methylphenyl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid
CID 155497788
4-methoxy-N-[[(1S,5S,6R,7R)-3-methyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 155497915
3,4-dimethoxy-N-[[3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 171359485
4-N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzene-1,4-dicarboxamide
CID 155499567
4-chloro-N-[[1-[2-(1-methylimidazol-2-yl)ethyl]piperidin-4-yl]methyl]benzamide
CID 131911270

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[(1S,5S,6R,7R)-3-[2-(1-methylimidazol-2-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide?
The IUPAC name of 4-methyl-N-[[(1S,5S,6R,7R)-3-[2-(1-methylimidazol-2-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide (CID 155498850) is 4-methyl-N-[[(1S,5S,6R,7R)-3-[2-(1-methylimidazol-2-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide.
What is the SMILES notation for 4-methyl-N-[[(1S,5S,6R,7R)-3-[2-(1-methylimidazol-2-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide?
The canonical SMILES for 4-methyl-N-[[(1S,5S,6R,7R)-3-[2-(1-methylimidazol-2-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide is Cc1ccc(C(=O)NC[C@H]2[C@H]3CN(CCc4nccn4C)C[C@]34CC[C@H]2O4)cc1.
What is the InChIKey of 4-methyl-N-[[(1S,5S,6R,7R)-3-[2-(1-methylimidazol-2-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide?
The InChIKey is JTONHDJVJAHVEU-DZCCDHAISA-N. The full InChI is InChI=1S/C23H30N4O2/c1-16-3-5-17(6-4-16)22(28)25-13-18-19-14-27(11-8-21-24-10-12-26(21)2)15-23(19)9-7-20(18)29-23/h3-6,10,12,18-20H,7-9,11,13-15H2,1-2H3,(H,25,28)/t18-,19+,20+,23+/m0/s1.
What are the key properties of 4-methyl-N-[[(1S,5S,6R,7R)-3-[2-(1-methylimidazol-2-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide?
4-methyl-N-[[(1S,5S,6R,7R)-3-[2-(1-methylimidazol-2-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide has a molecular weight of 394.52 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[(1S,5S,6R,7R)-3-[2-(1-methylimidazol-2-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide is sourced from PubChem (CID 155498850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).