2-ethoxy-N-(2-hydroxy-2-isoquinolin-3-ylethyl)-4-(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)benzamide

C28H31N3O6 — CID 154732829

IUPAC2-ethoxy-N-(2-hydroxy-2-isoquinolin-3-ylethyl)-4-(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)benzamide
SMILESCCOc1cc(C(=O)N2C3COCC2CC(O)C3)ccc1C(=O)NCC(O)c1cc2ccccc2cn1
InChIInChI=1S/C28H31N3O6/c1-2-37-26-10-18(28(35)31-20-11-22(32)12-21(31)16-36-15-20)7-8-23(26)27(34)30-14-25(33)24-9-17-5-3-4-6-19(17)13-29-24/h3-10,13,20-22,25,32-33H,2,11-12,14-16H2,1H3,(H,30,34)
InChIKeyQLWRCZSZVNEJEN-UHFFFAOYSA-N
MW505.57 g/mol
LogP2.46
Rot. Bonds7

About 2-ethoxy-N-(2-hydroxy-2-isoquinolin-3-ylethyl)-4-(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)benzamide

2-ethoxy-N-(2-hydroxy-2-isoquinolin-3-ylethyl)-4-(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)benzamide (PubChem CID 154732829) has the molecular formula C28H31N3O6 and a molecular weight of 505.57 g/mol. Its IUPAC name is 2-ethoxy-N-(2-hydroxy-2-isoquinolin-3-ylethyl)-4-(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)benzamide.

Molecular Properties

Compound Name2-ethoxy-N-(2-hydroxy-2-isoquinolin-3-ylethyl)-4-(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)benzamide
PubChem CID154732829
Molecular FormulaC28H31N3O6
Molecular Weight505.57 g/mol
Exact Mass505.22
IUPAC Name2-ethoxy-N-(2-hydroxy-2-isoquinolin-3-ylethyl)-4-(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)benzamide
SMILESCCOc1cc(C(=O)N2C3COCC2CC(O)C3)ccc1C(=O)NCC(O)c1cc2ccccc2cn1
InChIInChI=1S/C28H31N3O6/c1-2-37-26-10-18(28(35)31-20-11-22(32)12-21(31)16-36-15-20)7-8-23(26)27(34)30-14-25(33)24-9-17-5-3-4-6-19(17)13-29-24/h3-10,13,20-22,25,32-33H,2,11-12,14-16H2,1H3,(H,30,34)
InChIKeyQLWRCZSZVNEJEN-UHFFFAOYSA-N
XLogP2.46
TPSA121.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-(2-hydroxy-2-isoquinolin-3-ylethyl)-4-(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)benzamide?
The IUPAC name of 2-ethoxy-N-(2-hydroxy-2-isoquinolin-3-ylethyl)-4-(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)benzamide (CID 154732829) is 2-ethoxy-N-(2-hydroxy-2-isoquinolin-3-ylethyl)-4-(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)benzamide.
What is the SMILES notation for 2-ethoxy-N-(2-hydroxy-2-isoquinolin-3-ylethyl)-4-(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)benzamide?
The canonical SMILES for 2-ethoxy-N-(2-hydroxy-2-isoquinolin-3-ylethyl)-4-(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)benzamide is CCOc1cc(C(=O)N2C3COCC2CC(O)C3)ccc1C(=O)NCC(O)c1cc2ccccc2cn1.
What is the InChIKey of 2-ethoxy-N-(2-hydroxy-2-isoquinolin-3-ylethyl)-4-(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)benzamide?
The InChIKey is QLWRCZSZVNEJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O6/c1-2-37-26-10-18(28(35)31-20-11-22(32)12-21(31)16-36-15-20)7-8-23(26)27(34)30-14-25(33)24-9-17-5-3-4-6-19(17)13-29-24/h3-10,13,20-22,25,32-33H,2,11-12,14-16H2,1H3,(H,30,34).
What are the key properties of 2-ethoxy-N-(2-hydroxy-2-isoquinolin-3-ylethyl)-4-(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)benzamide?
2-ethoxy-N-(2-hydroxy-2-isoquinolin-3-ylethyl)-4-(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)benzamide has a molecular weight of 505.57 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-(2-hydroxy-2-isoquinolin-3-ylethyl)-4-(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)benzamide is sourced from PubChem (CID 154732829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).