2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-(pyrazolidin-3-ylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohexane-1-carboxamide

C31H53N5O6 — CID 167362630

IUPAC2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-(pyrazolidin-3-ylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohexane-1-carboxamide
SMILESCCOC1CC(C(=O)N2C3CCC2COC3)CCC1C(=O)NC[C@@H](O)[C@@H]1CC2CCC(OCC3CCNN3)CC2CN1
InChIInChI=1S/C31H53N5O6/c1-2-41-29-13-20(31(39)36-23-5-6-24(36)18-40-17-23)4-8-26(29)30(38)33-15-28(37)27-12-19-3-7-25(11-21(19)14-32-27)42-16-22-9-10-34-35-22/h19-29,32,34-35,37H,2-18H2,1H3,(H,33,38)/t19?,20?,21?,22?,23?,24?,25?,26?,27-,28+,29?/m0/s1
InChIKeyNOCCVWFCBILQAT-DXKDVEDKSA-N
MW591.79 g/mol
LogP0.70
Rot. Bonds10

About 2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-(pyrazolidin-3-ylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohexane-1-carboxamide

2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-(pyrazolidin-3-ylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohexane-1-carboxamide (PubChem CID 167362630) has the molecular formula C31H53N5O6 and a molecular weight of 591.79 g/mol. Its IUPAC name is 2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-(pyrazolidin-3-ylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-(pyrazolidin-3-ylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohexane-1-carboxamide
PubChem CID167362630
Molecular FormulaC31H53N5O6
Molecular Weight591.79 g/mol
Exact Mass591.40
IUPAC Name2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-(pyrazolidin-3-ylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohexane-1-carboxamide
SMILESCCOC1CC(C(=O)N2C3CCC2COC3)CCC1C(=O)NC[C@@H](O)[C@@H]1CC2CCC(OCC3CCNN3)CC2CN1
InChIInChI=1S/C31H53N5O6/c1-2-41-29-13-20(31(39)36-23-5-6-24(36)18-40-17-23)4-8-26(29)30(38)33-15-28(37)27-12-19-3-7-25(11-21(19)14-32-27)42-16-22-9-10-34-35-22/h19-29,32,34-35,37H,2-18H2,1H3,(H,33,38)/t19?,20?,21?,22?,23?,24?,25?,26?,27-,28+,29?/m0/s1
InChIKeyNOCCVWFCBILQAT-DXKDVEDKSA-N
XLogP0.70
TPSA133.42 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.79
LogP ≤ 50.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-(pyrazolidin-3-ylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-(pyrazolidin-3-ylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohexane-1-carboxamide?
The IUPAC name of 2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-(pyrazolidin-3-ylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohexane-1-carboxamide (CID 167362630) is 2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-(pyrazolidin-3-ylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-(pyrazolidin-3-ylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohexane-1-carboxamide?
The canonical SMILES for 2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-(pyrazolidin-3-ylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohexane-1-carboxamide is CCOC1CC(C(=O)N2C3CCC2COC3)CCC1C(=O)NC[C@@H](O)[C@@H]1CC2CCC(OCC3CCNN3)CC2CN1.
What is the InChIKey of 2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-(pyrazolidin-3-ylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohexane-1-carboxamide?
The InChIKey is NOCCVWFCBILQAT-DXKDVEDKSA-N. The full InChI is InChI=1S/C31H53N5O6/c1-2-41-29-13-20(31(39)36-23-5-6-24(36)18-40-17-23)4-8-26(29)30(38)33-15-28(37)27-12-19-3-7-25(11-21(19)14-32-27)42-16-22-9-10-34-35-22/h19-29,32,34-35,37H,2-18H2,1H3,(H,33,38)/t19?,20?,21?,22?,23?,24?,25?,26?,27-,28+,29?/m0/s1.
What are the key properties of 2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-(pyrazolidin-3-ylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohexane-1-carboxamide?
2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-(pyrazolidin-3-ylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohexane-1-carboxamide has a molecular weight of 591.79 g/mol, XLogP of 0.70, 10 rotatable bonds, 5 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-(pyrazolidin-3-ylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 167362630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).