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

C27H33N3O5 — CID 130429482

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

2-ethoxy-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide (PubChem CID 130429482) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is 2-ethoxy-N-[2-hydroxy-2-[(3S)-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-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide
• PubChem CID: 130429482
• Molecular Formula: C27H33N3O5
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.24
• IUPAC Name: 2-ethoxy-N-[2-hydroxy-2-[(3S)-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)NCC(O)[C@@H]1Cc2ccccc2CN1
• InChI: InChI=1S/C27H33N3O5/c1-2-35-25-12-18(27(33)30-20-8-9-21(30)16-34-15-20)7-10-22(25)26(32)29-14-24(31)23-11-17-5-3-4-6-19(17)13-28-23/h3-7,10,12,20-21,23-24,28,31H,2,8-9,11,13-16H2,1H3,(H,29,32)/t20?,21?,23-,24?/m0/s1
• InChIKey: FNWQDXUDAFRDDW-VYDPGFJDSA-N
• XLogP: 1.89
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[2-hydroxy-2-[(3S)-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-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide (CID 130429482) is 2-ethoxy-N-[2-hydroxy-2-[(3S)-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-[2-hydroxy-2-[(3S)-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-[2-hydroxy-2-[(3S)-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)NCC(O)[C@@H]1Cc2ccccc2CN1.

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

The InChIKey is FNWQDXUDAFRDDW-VYDPGFJDSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-2-35-25-12-18(27(33)30-20-8-9-21(30)16-34-15-20)7-10-22(25)26(32)29-14-24(31)23-11-17-5-3-4-6-19(17)13-28-23/h3-7,10,12,20-21,23-24,28,31H,2,8-9,11,13-16H2,1H3,(H,29,32)/t20?,21?,23-,24?/m0/s1.

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

2-ethoxy-N-[2-hydroxy-2-[(3S)-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 479.58 g/mol, XLogP of 1.89, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-N-[2-hydroxy-2-[(3S)-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 130429482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).