N-[[(1S,5S,6R,7R)-3-[2-(dimethylamino)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1-methylcyclohexane-1-carboxamide

C21H35N3O3 — CID 155496575

IUPACN-[[(1S,5S,6R,7R)-3-[2-(dimethylamino)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1-methylcyclohexane-1-carboxamide
SMILESCN(C)CC(=O)N1C[C@@H]2[C@H](CNC(=O)C3(C)CCCCC3)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C21H35N3O3/c1-20(8-5-4-6-9-20)19(26)22-11-15-16-12-24(18(25)13-23(2)3)14-21(16)10-7-17(15)27-21/h15-17H,4-14H2,1-3H3,(H,22,26)/t15-,16+,17+,21+/m0/s1
InChIKeyXWAKENNPKXUEAW-BIZBXSGISA-N
MW377.53 g/mol
LogP1.64
Rot. Bonds5

About N-[[(1S,5S,6R,7R)-3-[2-(dimethylamino)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1-methylcyclohexane-1-carboxamide

N-[[(1S,5S,6R,7R)-3-[2-(dimethylamino)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1-methylcyclohexane-1-carboxamide (PubChem CID 155496575) has the molecular formula C21H35N3O3 and a molecular weight of 377.53 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-[2-(dimethylamino)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-[2-(dimethylamino)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1-methylcyclohexane-1-carboxamide
PubChem CID155496575
Molecular FormulaC21H35N3O3
Molecular Weight377.53 g/mol
Exact Mass377.27
IUPAC NameN-[[(1S,5S,6R,7R)-3-[2-(dimethylamino)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1-methylcyclohexane-1-carboxamide
SMILESCN(C)CC(=O)N1C[C@@H]2[C@H](CNC(=O)C3(C)CCCCC3)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C21H35N3O3/c1-20(8-5-4-6-9-20)19(26)22-11-15-16-12-24(18(25)13-23(2)3)14-21(16)10-7-17(15)27-21/h15-17H,4-14H2,1-3H3,(H,22,26)/t15-,16+,17+,21+/m0/s1
InChIKeyXWAKENNPKXUEAW-BIZBXSGISA-N
XLogP1.64
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[(1S,5S,6R,7R)-3-[2-(dimethylamino)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1-methylcyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-[2-(dimethylamino)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-[2-(dimethylamino)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1-methylcyclohexane-1-carboxamide (CID 155496575) is N-[[(1S,5S,6R,7R)-3-[2-(dimethylamino)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-[2-(dimethylamino)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-[2-(dimethylamino)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1-methylcyclohexane-1-carboxamide is CN(C)CC(=O)N1C[C@@H]2[C@H](CNC(=O)C3(C)CCCCC3)[C@H]3CC[C@]2(C1)O3.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-[2-(dimethylamino)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1-methylcyclohexane-1-carboxamide?
The InChIKey is XWAKENNPKXUEAW-BIZBXSGISA-N. The full InChI is InChI=1S/C21H35N3O3/c1-20(8-5-4-6-9-20)19(26)22-11-15-16-12-24(18(25)13-23(2)3)14-21(16)10-7-17(15)27-21/h15-17H,4-14H2,1-3H3,(H,22,26)/t15-,16+,17+,21+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-[2-(dimethylamino)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1-methylcyclohexane-1-carboxamide?
N-[[(1S,5S,6R,7R)-3-[2-(dimethylamino)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1-methylcyclohexane-1-carboxamide has a molecular weight of 377.53 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S,6R,7R)-3-[2-(dimethylamino)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 155496575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).