N-[[(1S,5S,6R,7R)-3-[2-(ethylamino)-2-oxoethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cycloheptanecarboxamide

C21H35N3O3 — CID 155493196

About N-[[(1S,5S,6R,7R)-3-[2-(ethylamino)-2-oxoethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cycloheptanecarboxamide

N-[[(1S,5S,6R,7R)-3-[2-(ethylamino)-2-oxoethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cycloheptanecarboxamide (PubChem CID 155493196) 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-(ethylamino)-2-oxoethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cycloheptanecarboxamide.

Molecular Properties

• Compound Name: N-[[(1S,5S,6R,7R)-3-[2-(ethylamino)-2-oxoethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cycloheptanecarboxamide
• PubChem CID: 155493196
• Molecular Formula: C21H35N3O3
• Molecular Weight: 377.53 g/mol
• Exact Mass: 377.27
• IUPAC Name: N-[[(1S,5S,6R,7R)-3-[2-(ethylamino)-2-oxoethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cycloheptanecarboxamide
• SMILES: CCNC(=O)CN1C[C@@H]2[C@H](CNC(=O)C3CCCCCC3)[C@H]3CC[C@]2(C1)O3
• InChI: InChI=1S/C21H35N3O3/c1-2-22-19(25)13-24-12-17-16(18-9-10-21(17,14-24)27-18)11-23-20(26)15-7-5-3-4-6-8-15/h15-18H,2-14H2,1H3,(H,22,25)(H,23,26)/t16-,17+,18+,21+/m0/s1
• InChIKey: IEYNOSUQTGIZRJ-XKGFGPFHSA-N
• XLogP: 1.69
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.53
LogP ≤ 5	1.69
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-[2-(ethylamino)-2-oxoethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cycloheptanecarboxamide?

The IUPAC name of N-[[(1S,5S,6R,7R)-3-[2-(ethylamino)-2-oxoethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cycloheptanecarboxamide (CID 155493196) is N-[[(1S,5S,6R,7R)-3-[2-(ethylamino)-2-oxoethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cycloheptanecarboxamide.

What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-[2-(ethylamino)-2-oxoethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cycloheptanecarboxamide?

The canonical SMILES for N-[[(1S,5S,6R,7R)-3-[2-(ethylamino)-2-oxoethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cycloheptanecarboxamide is CCNC(=O)CN1C[C@@H]2[C@H](CNC(=O)C3CCCCCC3)[C@H]3CC[C@]2(C1)O3.

What is the InChIKey of N-[[(1S,5S,6R,7R)-3-[2-(ethylamino)-2-oxoethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cycloheptanecarboxamide?

The InChIKey is IEYNOSUQTGIZRJ-XKGFGPFHSA-N. The full InChI is InChI=1S/C21H35N3O3/c1-2-22-19(25)13-24-12-17-16(18-9-10-21(17,14-24)27-18)11-23-20(26)15-7-5-3-4-6-8-15/h15-18H,2-14H2,1H3,(H,22,25)(H,23,26)/t16-,17+,18+,21+/m0/s1.

What are the key properties of N-[[(1S,5S,6R,7R)-3-[2-(ethylamino)-2-oxoethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cycloheptanecarboxamide?

N-[[(1S,5S,6R,7R)-3-[2-(ethylamino)-2-oxoethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cycloheptanecarboxamide has a molecular weight of 377.53 g/mol, XLogP of 1.69, 6 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-[2-(ethylamino)-2-oxoethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cycloheptanecarboxamide is sourced from PubChem (CID 155493196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).