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

C19H22ClN3O2S — CID 169416648

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]-1H-pyrrole-2-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]-1H-pyrrole-2-carboxamide (PubChem CID 169416648) has the molecular formula C19H22ClN3O2S and a molecular weight of 391.92 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]-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[[(1S,5S,6R,7R)-3-[(5-chlorothiophen-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1H-pyrrole-2-carboxamide
• PubChem CID: 169416648
• Molecular Formula: C19H22ClN3O2S
• Molecular Weight: 391.92 g/mol
• Exact Mass: 391.11
• IUPAC Name: N-[[(1S,5S,6R,7R)-3-[(5-chlorothiophen-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1H-pyrrole-2-carboxamide
• SMILES: O=C(NC[C@H]1[C@H]2CN(Cc3ccc(Cl)s3)C[C@]23CC[C@H]1O3)c1ccc[nH]1
• InChI: InChI=1S/C19H22ClN3O2S/c20-17-4-3-12(26-17)9-23-10-14-13(16-5-6-19(14,11-23)25-16)8-22-18(24)15-2-1-7-21-15/h1-4,7,13-14,16,21H,5-6,8-11H2,(H,22,24)/t13-,14+,16+,19+/m0/s1
• InChIKey: RBTSCCUBGGBLPL-XWESNNAXSA-N
• XLogP: 3.14
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.92
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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]-1H-pyrrole-2-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]-1H-pyrrole-2-carboxamide (CID 169416648) 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]-1H-pyrrole-2-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]-1H-pyrrole-2-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]-1H-pyrrole-2-carboxamide is O=C(NC[C@H]1[C@H]2CN(Cc3ccc(Cl)s3)C[C@]23CC[C@H]1O3)c1ccc[nH]1.

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]-1H-pyrrole-2-carboxamide?

The InChIKey is RBTSCCUBGGBLPL-XWESNNAXSA-N. The full InChI is InChI=1S/C19H22ClN3O2S/c20-17-4-3-12(26-17)9-23-10-14-13(16-5-6-19(14,11-23)25-16)8-22-18(24)15-2-1-7-21-15/h1-4,7,13-14,16,21H,5-6,8-11H2,(H,22,24)/t13-,14+,16+,19+/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]-1H-pyrrole-2-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]-1H-pyrrole-2-carboxamide has a molecular weight of 391.92 g/mol, XLogP of 3.14, 5 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-[(5-chlorothiophen-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 169416648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).