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

C23H30N2O3 — CID 155503191

IUPACN-[[(1S,5S,6R,7R)-3-(2-cyclopropylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC[C@H]2[C@H]3CN(C(=O)CC4CC4)C[C@]34CC[C@H]2O4)cc1C
InChIInChI=1S/C23H30N2O3/c1-14-3-6-17(9-15(14)2)22(27)24-11-18-19-12-25(21(26)10-16-4-5-16)13-23(19)8-7-20(18)28-23/h3,6,9,16,18-20H,4-5,7-8,10-13H2,1-2H3,(H,24,27)/t18-,19+,20+,23+/m0/s1
InChIKeyGBLICOMHMHRQRU-DZCCDHAISA-N
MW382.50 g/mol
LogP2.84
Rot. Bonds5

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

N-[[(1S,5S,6R,7R)-3-(2-cyclopropylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-dimethylbenzamide (PubChem CID 155503191) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-(2-cyclopropylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-(2-cyclopropylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-dimethylbenzamide
PubChem CID155503191
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC NameN-[[(1S,5S,6R,7R)-3-(2-cyclopropylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC[C@H]2[C@H]3CN(C(=O)CC4CC4)C[C@]34CC[C@H]2O4)cc1C
InChIInChI=1S/C23H30N2O3/c1-14-3-6-17(9-15(14)2)22(27)24-11-18-19-12-25(21(26)10-16-4-5-16)13-23(19)8-7-20(18)28-23/h3,6,9,16,18-20H,4-5,7-8,10-13H2,1-2H3,(H,24,27)/t18-,19+,20+,23+/m0/s1
InChIKeyGBLICOMHMHRQRU-DZCCDHAISA-N
XLogP2.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-(2-cyclopropylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-(2-cyclopropylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-dimethylbenzamide (CID 155503191) is N-[[(1S,5S,6R,7R)-3-(2-cyclopropylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-(2-cyclopropylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-(2-cyclopropylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)NC[C@H]2[C@H]3CN(C(=O)CC4CC4)C[C@]34CC[C@H]2O4)cc1C.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-(2-cyclopropylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-dimethylbenzamide?
The InChIKey is GBLICOMHMHRQRU-DZCCDHAISA-N. The full InChI is InChI=1S/C23H30N2O3/c1-14-3-6-17(9-15(14)2)22(27)24-11-18-19-12-25(21(26)10-16-4-5-16)13-23(19)8-7-20(18)28-23/h3,6,9,16,18-20H,4-5,7-8,10-13H2,1-2H3,(H,24,27)/t18-,19+,20+,23+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-(2-cyclopropylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-dimethylbenzamide?
N-[[(1S,5S,6R,7R)-3-(2-cyclopropylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-dimethylbenzamide has a molecular weight of 382.50 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S,6R,7R)-3-(2-cyclopropylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 155503191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).