2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-6-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide

C28H35N3O5 — CID 118930015

About 2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-6-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide

2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-6-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide (PubChem CID 118930015) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is 2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-6-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide.

Molecular Properties

• Compound Name: 2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-6-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide
• PubChem CID: 118930015
• Molecular Formula: C28H35N3O5
• Molecular Weight: 493.60 g/mol
• Exact Mass: 493.26
• IUPAC Name: 2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-6-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide
• SMILES: CCOc1cc(C(=O)N2C3CCC2COC3)ccc1C(=O)NC[C@@H](O)[C@@H]1Cc2cc(C)ccc2CN1
• InChI: InChI=1S/C28H35N3O5/c1-3-36-26-12-18(28(34)31-21-7-8-22(31)16-35-15-21)6-9-23(26)27(33)30-14-25(32)24-11-20-10-17(2)4-5-19(20)13-29-24/h4-6,9-10,12,21-22,24-25,29,32H,3,7-8,11,13-16H2,1-2H3,(H,30,33)/t21?,22?,24-,25+/m0/s1
• InChIKey: FNTZXLBZNPTGDQ-UIIQDGRDSA-N
• XLogP: 2.20
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.60
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-6-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide?

The IUPAC name of 2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-6-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide (CID 118930015) is 2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-6-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide.

What is the SMILES notation for 2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-6-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide?

The canonical SMILES for 2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-6-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide is CCOc1cc(C(=O)N2C3CCC2COC3)ccc1C(=O)NC[C@@H](O)[C@@H]1Cc2cc(C)ccc2CN1.

What is the InChIKey of 2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-6-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide?

The InChIKey is FNTZXLBZNPTGDQ-UIIQDGRDSA-N. The full InChI is InChI=1S/C28H35N3O5/c1-3-36-26-12-18(28(34)31-21-7-8-22(31)16-35-15-21)6-9-23(26)27(33)30-14-25(32)24-11-20-10-17(2)4-5-19(20)13-29-24/h4-6,9-10,12,21-22,24-25,29,32H,3,7-8,11,13-16H2,1-2H3,(H,30,33)/t21?,22?,24-,25+/m0/s1.

What are the key properties of 2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-6-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide?

2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-6-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide has a molecular weight of 493.60 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-6-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide is sourced from PubChem (CID 118930015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).