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

C20H22ClN3O2S — CID 155502892

IUPACN-[[(1S,5S,6R,7R)-3-[(5-chlorothiophen-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-3-carboxamide
SMILESO=C(NC[C@H]1[C@H]2CN(Cc3ccc(Cl)s3)C[C@]23CC[C@H]1O3)c1cccnc1
InChIInChI=1S/C20H22ClN3O2S/c21-18-4-3-14(27-18)10-24-11-16-15(17-5-6-20(16,12-24)26-17)9-23-19(25)13-2-1-7-22-8-13/h1-4,7-8,15-17H,5-6,9-12H2,(H,23,25)/t15-,16+,17+,20+/m0/s1
InChIKeyZOLLEKOFBNRFRE-TVKQPGBESA-N
MW403.94 g/mol
LogP3.21
Rot. Bonds5

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

N-[[(1S,5S,6R,7R)-3-[(5-chlorothiophen-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-3-carboxamide (PubChem CID 155502892) has the molecular formula C20H22ClN3O2S and a molecular weight of 403.94 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-[(5-chlorothiophen-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-[(5-chlorothiophen-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-3-carboxamide
PubChem CID155502892
Molecular FormulaC20H22ClN3O2S
Molecular Weight403.94 g/mol
Exact Mass403.11
IUPAC NameN-[[(1S,5S,6R,7R)-3-[(5-chlorothiophen-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-3-carboxamide
SMILESO=C(NC[C@H]1[C@H]2CN(Cc3ccc(Cl)s3)C[C@]23CC[C@H]1O3)c1cccnc1
InChIInChI=1S/C20H22ClN3O2S/c21-18-4-3-14(27-18)10-24-11-16-15(17-5-6-20(16,12-24)26-17)9-23-19(25)13-2-1-7-22-8-13/h1-4,7-8,15-17H,5-6,9-12H2,(H,23,25)/t15-,16+,17+,20+/m0/s1
InChIKeyZOLLEKOFBNRFRE-TVKQPGBESA-N
XLogP3.21
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.94
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-[(5-chlorothiophen-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-[(5-chlorothiophen-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-3-carboxamide (CID 155502892) is N-[[(1S,5S,6R,7R)-3-[(5-chlorothiophen-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-[(5-chlorothiophen-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-[(5-chlorothiophen-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-3-carboxamide is O=C(NC[C@H]1[C@H]2CN(Cc3ccc(Cl)s3)C[C@]23CC[C@H]1O3)c1cccnc1.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-[(5-chlorothiophen-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-3-carboxamide?
The InChIKey is ZOLLEKOFBNRFRE-TVKQPGBESA-N. The full InChI is InChI=1S/C20H22ClN3O2S/c21-18-4-3-14(27-18)10-24-11-16-15(17-5-6-20(16,12-24)26-17)9-23-19(25)13-2-1-7-22-8-13/h1-4,7-8,15-17H,5-6,9-12H2,(H,23,25)/t15-,16+,17+,20+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-[(5-chlorothiophen-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-3-carboxamide?
N-[[(1S,5S,6R,7R)-3-[(5-chlorothiophen-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-3-carboxamide has a molecular weight of 403.94 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S,6R,7R)-3-[(5-chlorothiophen-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 155502892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).