benzyl (4S,7S,11aS)-4-[(2-ethoxy-5-oxooxolan-3-yl)carbamoyl]-7-(isoquinoline-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-2-carboxylate

C35H39N5O8 — CID 90934252

IUPACbenzyl (4S,7S,11aS)-4-[(2-ethoxy-5-oxooxolan-3-yl)carbamoyl]-7-(isoquinoline-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-2-carboxylate
SMILESCCOC1OC(=O)CC1NC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]2CCCC[C@H](NC(=O)c3nccc4ccccc34)C(=O)N21
InChIInChI=1S/C35H39N5O8/c1-2-46-34-27(18-29(41)48-34)38-31(42)28-20-39(35(45)47-21-22-10-4-3-5-11-22)19-24-13-7-9-15-26(33(44)40(24)28)37-32(43)30-25-14-8-6-12-23(25)16-17-36-30/h3-6,8,10-12,14,16-17,24,26-28,34H,2,7,9,13,15,18-21H2,1H3,(H,37,43)(H,38,42)/t24-,26-,27?,28-,34?/m0/s1
InChIKeyGOHACHWOLVFZAV-RCKYLYEBSA-N
MW657.72 g/mol
LogP2.92
Rot. Bonds8

About benzyl (4S,7S,11aS)-4-[(2-ethoxy-5-oxooxolan-3-yl)carbamoyl]-7-(isoquinoline-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-2-carboxylate

benzyl (4S,7S,11aS)-4-[(2-ethoxy-5-oxooxolan-3-yl)carbamoyl]-7-(isoquinoline-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-2-carboxylate (PubChem CID 90934252) has the molecular formula C35H39N5O8 and a molecular weight of 657.72 g/mol. Its IUPAC name is benzyl (4S,7S,11aS)-4-[(2-ethoxy-5-oxooxolan-3-yl)carbamoyl]-7-(isoquinoline-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (4S,7S,11aS)-4-[(2-ethoxy-5-oxooxolan-3-yl)carbamoyl]-7-(isoquinoline-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-2-carboxylate
PubChem CID90934252
Molecular FormulaC35H39N5O8
Molecular Weight657.72 g/mol
Exact Mass657.28
IUPAC Namebenzyl (4S,7S,11aS)-4-[(2-ethoxy-5-oxooxolan-3-yl)carbamoyl]-7-(isoquinoline-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-2-carboxylate
SMILESCCOC1OC(=O)CC1NC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]2CCCC[C@H](NC(=O)c3nccc4ccccc34)C(=O)N21
InChIInChI=1S/C35H39N5O8/c1-2-46-34-27(18-29(41)48-34)38-31(42)28-20-39(35(45)47-21-22-10-4-3-5-11-22)19-24-13-7-9-15-26(33(44)40(24)28)37-32(43)30-25-14-8-6-12-23(25)16-17-36-30/h3-6,8,10-12,14,16-17,24,26-28,34H,2,7,9,13,15,18-21H2,1H3,(H,37,43)(H,38,42)/t24-,26-,27?,28-,34?/m0/s1
InChIKeyGOHACHWOLVFZAV-RCKYLYEBSA-N
XLogP2.92
TPSA156.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.72
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze benzyl (4S,7S,11aS)-4-[(2-ethoxy-5-oxooxolan-3-yl)carbamoyl]-7-(isoquinoline-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-2-carboxylate with MolForge

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Related Compounds

benzyl (4S,7S,9Z,11aS)-4-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]carbamoyl]-7-(isoquinoline-1-carbonylamino)-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-2-carboxylate
CID 11635889
(3S,6S,10aS)-N-(2-ethoxy-5-oxooxolan-3-yl)-6-(isoquinoline-1-carbonylamino)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 90694713
(4S,7S,11aS)-N-(2-ethoxy-5-oxooxolan-3-yl)-7-(isoquinoline-1-carbonylamino)-2-methylsulfonyl-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide
CID 91270585
(4S,7S,11aS)-2-(benzenesulfonyl)-N-(2-ethoxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide
CID 91338176
N-(2-hydroxy-5-oxooxolan-3-yl)-7-(isoquinoline-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-[1,4]oxazino[4,3-a]azocine-4-carboxamide
CID 75020878
N-[(6S)-3-[(benzylamino)methyl]-1-[2-[(2-ethoxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide
CID 58595237
(4S,7S,11aS)-2-benzoyl-N-(2-ethoxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide
CID 91347961
(3S,6S,10aS)-6-[(2-chlorobenzoyl)amino]-N-(2-ethoxy-5-oxooxolan-3-yl)-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 90744363
(3S,6S,10aS)-N-(2-ethoxy-5-oxooxolan-3-yl)-6-[(2-methylbenzoyl)amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 91585940
(4S,7S,11aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-7-(isoquinoline-1-carbonylamino)-2-methyl-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide
CID 90876455
(4S,7S,11aS)-2-benzoyl-N-(2-hydroxy-5-oxooxolan-3-yl)-7-(naphthalene-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide
CID 90860755
(4S,7S,11aS)-7-[(3-chlorobenzoyl)amino]-N-(2-ethoxy-5-oxooxolan-3-yl)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocine-4-carboxamide
CID 90914868

Frequently Asked Questions

What is the IUPAC name of benzyl (4S,7S,11aS)-4-[(2-ethoxy-5-oxooxolan-3-yl)carbamoyl]-7-(isoquinoline-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-2-carboxylate?
The IUPAC name of benzyl (4S,7S,11aS)-4-[(2-ethoxy-5-oxooxolan-3-yl)carbamoyl]-7-(isoquinoline-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-2-carboxylate (CID 90934252) is benzyl (4S,7S,11aS)-4-[(2-ethoxy-5-oxooxolan-3-yl)carbamoyl]-7-(isoquinoline-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-2-carboxylate.
What is the SMILES notation for benzyl (4S,7S,11aS)-4-[(2-ethoxy-5-oxooxolan-3-yl)carbamoyl]-7-(isoquinoline-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-2-carboxylate?
The canonical SMILES for benzyl (4S,7S,11aS)-4-[(2-ethoxy-5-oxooxolan-3-yl)carbamoyl]-7-(isoquinoline-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-2-carboxylate is CCOC1OC(=O)CC1NC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]2CCCC[C@H](NC(=O)c3nccc4ccccc34)C(=O)N21.
What is the InChIKey of benzyl (4S,7S,11aS)-4-[(2-ethoxy-5-oxooxolan-3-yl)carbamoyl]-7-(isoquinoline-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-2-carboxylate?
The InChIKey is GOHACHWOLVFZAV-RCKYLYEBSA-N. The full InChI is InChI=1S/C35H39N5O8/c1-2-46-34-27(18-29(41)48-34)38-31(42)28-20-39(35(45)47-21-22-10-4-3-5-11-22)19-24-13-7-9-15-26(33(44)40(24)28)37-32(43)30-25-14-8-6-12-23(25)16-17-36-30/h3-6,8,10-12,14,16-17,24,26-28,34H,2,7,9,13,15,18-21H2,1H3,(H,37,43)(H,38,42)/t24-,26-,27?,28-,34?/m0/s1.
What are the key properties of benzyl (4S,7S,11aS)-4-[(2-ethoxy-5-oxooxolan-3-yl)carbamoyl]-7-(isoquinoline-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-2-carboxylate?
benzyl (4S,7S,11aS)-4-[(2-ethoxy-5-oxooxolan-3-yl)carbamoyl]-7-(isoquinoline-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-2-carboxylate has a molecular weight of 657.72 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S,7S,11aS)-4-[(2-ethoxy-5-oxooxolan-3-yl)carbamoyl]-7-(isoquinoline-1-carbonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-2-carboxylate is sourced from PubChem (CID 90934252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).