2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)benzamide

C33H40N4O7 — CID 167362625

IUPAC2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)benzamide
SMILESCCOc1cc(C(=O)N2C3CCCC2COC3)ccc1C(=O)NC[C@@H](O)[C@@H]1Cc2ccc(OCc3ocnc3C)cc2CN1
InChIInChI=1S/C33H40N4O7/c1-3-42-30-13-22(33(40)37-24-5-4-6-25(37)17-41-16-24)8-10-27(30)32(39)35-15-29(38)28-12-21-7-9-26(11-23(21)14-34-28)43-18-31-20(2)36-19-44-31/h7-11,13,19,24-25,28-29,34,38H,3-6,12,14-18H2,1-2H3,(H,35,39)/t24?,25?,28-,29+/m0/s1
InChIKeyQGEKVXUSQKXAJL-PWNJXPRTSA-N
MW604.70 g/mol
LogP3.16
Rot. Bonds10

About 2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)benzamide

2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)benzamide (PubChem CID 167362625) has the molecular formula C33H40N4O7 and a molecular weight of 604.70 g/mol. Its IUPAC name is 2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)benzamide.

Molecular Properties

Compound Name2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)benzamide
PubChem CID167362625
Molecular FormulaC33H40N4O7
Molecular Weight604.70 g/mol
Exact Mass604.29
IUPAC Name2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)benzamide
SMILESCCOc1cc(C(=O)N2C3CCCC2COC3)ccc1C(=O)NC[C@@H](O)[C@@H]1Cc2ccc(OCc3ocnc3C)cc2CN1
InChIInChI=1S/C33H40N4O7/c1-3-42-30-13-22(33(40)37-24-5-4-6-25(37)17-41-16-24)8-10-27(30)32(39)35-15-29(38)28-12-21-7-9-26(11-23(21)14-34-28)43-18-31-20(2)36-19-44-31/h7-11,13,19,24-25,28-29,34,38H,3-6,12,14-18H2,1-2H3,(H,35,39)/t24?,25?,28-,29+/m0/s1
InChIKeyQGEKVXUSQKXAJL-PWNJXPRTSA-N
XLogP3.16
TPSA135.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.70
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)benzamide?
The IUPAC name of 2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)benzamide (CID 167362625) is 2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)benzamide.
What is the SMILES notation for 2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)benzamide?
The canonical SMILES for 2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)benzamide is CCOc1cc(C(=O)N2C3CCCC2COC3)ccc1C(=O)NC[C@@H](O)[C@@H]1Cc2ccc(OCc3ocnc3C)cc2CN1.
What is the InChIKey of 2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)benzamide?
The InChIKey is QGEKVXUSQKXAJL-PWNJXPRTSA-N. The full InChI is InChI=1S/C33H40N4O7/c1-3-42-30-13-22(33(40)37-24-5-4-6-25(37)17-41-16-24)8-10-27(30)32(39)35-15-29(38)28-12-21-7-9-26(11-23(21)14-34-28)43-18-31-20(2)36-19-44-31/h7-11,13,19,24-25,28-29,34,38H,3-6,12,14-18H2,1-2H3,(H,35,39)/t24?,25?,28-,29+/m0/s1.
What are the key properties of 2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)benzamide?
2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)benzamide has a molecular weight of 604.70 g/mol, XLogP of 3.16, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)benzamide is sourced from PubChem (CID 167362625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).