2-ethoxy-N-[(2R)-2-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]propyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide

C29H37N3O5 — CID 154584039

About 2-ethoxy-N-[(2R)-2-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]propyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide

2-ethoxy-N-[(2R)-2-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]propyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide (PubChem CID 154584039) has the molecular formula C29H37N3O5 and a molecular weight of 507.63 g/mol. Its IUPAC name is 2-ethoxy-N-[(2R)-2-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]propyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide.

Molecular Properties

• Compound Name: 2-ethoxy-N-[(2R)-2-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]propyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide
• PubChem CID: 154584039
• Molecular Formula: C29H37N3O5
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.27
• IUPAC Name: 2-ethoxy-N-[(2R)-2-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]propyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide
• SMILES: CCOc1cc(C(=O)N2C3CCC2COC3)ccc1C(=O)NC[C@@H](C)[C@@H]1Cc2ccc(OC)cc2CN1
• InChI: InChI=1S/C29H37N3O5/c1-4-37-27-13-20(29(34)32-22-7-8-23(32)17-36-16-22)6-10-25(27)28(33)31-14-18(2)26-12-19-5-9-24(35-3)11-21(19)15-30-26/h5-6,9-11,13,18,22-23,26,30H,4,7-8,12,14-17H2,1-3H3,(H,31,33)/t18-,22?,23?,26+/m1/s1
• InChIKey: JWCFOBWUUUYDGU-ASYXNFDTSA-N
• XLogP: 3.18
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[(2R)-2-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]propyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide?

The IUPAC name of 2-ethoxy-N-[(2R)-2-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]propyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide (CID 154584039) is 2-ethoxy-N-[(2R)-2-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]propyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide.

What is the SMILES notation for 2-ethoxy-N-[(2R)-2-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]propyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide?

The canonical SMILES for 2-ethoxy-N-[(2R)-2-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]propyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide is CCOc1cc(C(=O)N2C3CCC2COC3)ccc1C(=O)NC[C@@H](C)[C@@H]1Cc2ccc(OC)cc2CN1.

What is the InChIKey of 2-ethoxy-N-[(2R)-2-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]propyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide?

The InChIKey is JWCFOBWUUUYDGU-ASYXNFDTSA-N. The full InChI is InChI=1S/C29H37N3O5/c1-4-37-27-13-20(29(34)32-22-7-8-23(32)17-36-16-22)6-10-25(27)28(33)31-14-18(2)26-12-19-5-9-24(35-3)11-21(19)15-30-26/h5-6,9-11,13,18,22-23,26,30H,4,7-8,12,14-17H2,1-3H3,(H,31,33)/t18-,22?,23?,26+/m1/s1.

What are the key properties of 2-ethoxy-N-[(2R)-2-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]propyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide?

2-ethoxy-N-[(2R)-2-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]propyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide has a molecular weight of 507.63 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-N-[(2R)-2-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]propyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide is sourced from PubChem (CID 154584039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).