(3S,6S,10aS)-5-oxo-6-[(3,4,5-trimethoxybenzoyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid

C21H28N2O7 — CID 23571397

IUPAC(3S,6S,10aS)-5-oxo-6-[(3,4,5-trimethoxybenzoyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid
SMILESCOc1cc(C(=O)N[C@H]2CCCC[C@H]3CC[C@@H](C(=O)O)N3C2=O)cc(OC)c1OC
InChIInChI=1S/C21H28N2O7/c1-28-16-10-12(11-17(29-2)18(16)30-3)19(24)22-14-7-5-4-6-13-8-9-15(21(26)27)23(13)20(14)25/h10-11,13-15H,4-9H2,1-3H3,(H,22,24)(H,26,27)/t13-,14-,15-/m0/s1
InChIKeyTYQDZRFWVKQSIG-KKUMJFAQSA-N
MW420.46 g/mol
LogP1.83
Rot. Bonds6

About (3S,6S,10aS)-5-oxo-6-[(3,4,5-trimethoxybenzoyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid

(3S,6S,10aS)-5-oxo-6-[(3,4,5-trimethoxybenzoyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid (PubChem CID 23571397) has the molecular formula C21H28N2O7 and a molecular weight of 420.46 g/mol. Its IUPAC name is (3S,6S,10aS)-5-oxo-6-[(3,4,5-trimethoxybenzoyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,6S,10aS)-5-oxo-6-[(3,4,5-trimethoxybenzoyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid
PubChem CID23571397
Molecular FormulaC21H28N2O7
Molecular Weight420.46 g/mol
Exact Mass420.19
IUPAC Name(3S,6S,10aS)-5-oxo-6-[(3,4,5-trimethoxybenzoyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid
SMILESCOc1cc(C(=O)N[C@H]2CCCC[C@H]3CC[C@@H](C(=O)O)N3C2=O)cc(OC)c1OC
InChIInChI=1S/C21H28N2O7/c1-28-16-10-12(11-17(29-2)18(16)30-3)19(24)22-14-7-5-4-6-13-8-9-15(21(26)27)23(13)20(14)25/h10-11,13-15H,4-9H2,1-3H3,(H,22,24)(H,26,27)/t13-,14-,15-/m0/s1
InChIKeyTYQDZRFWVKQSIG-KKUMJFAQSA-N
XLogP1.83
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,6S,10aS)-5-oxo-6-[(3,4,5-trimethoxybenzoyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,10aS)-5-oxo-6-[(3,4,5-trimethoxybenzoyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid?
The IUPAC name of (3S,6S,10aS)-5-oxo-6-[(3,4,5-trimethoxybenzoyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid (CID 23571397) is (3S,6S,10aS)-5-oxo-6-[(3,4,5-trimethoxybenzoyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid.
What is the SMILES notation for (3S,6S,10aS)-5-oxo-6-[(3,4,5-trimethoxybenzoyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid?
The canonical SMILES for (3S,6S,10aS)-5-oxo-6-[(3,4,5-trimethoxybenzoyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid is COc1cc(C(=O)N[C@H]2CCCC[C@H]3CC[C@@H](C(=O)O)N3C2=O)cc(OC)c1OC.
What is the InChIKey of (3S,6S,10aS)-5-oxo-6-[(3,4,5-trimethoxybenzoyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid?
The InChIKey is TYQDZRFWVKQSIG-KKUMJFAQSA-N. The full InChI is InChI=1S/C21H28N2O7/c1-28-16-10-12(11-17(29-2)18(16)30-3)19(24)22-14-7-5-4-6-13-8-9-15(21(26)27)23(13)20(14)25/h10-11,13-15H,4-9H2,1-3H3,(H,22,24)(H,26,27)/t13-,14-,15-/m0/s1.
What are the key properties of (3S,6S,10aS)-5-oxo-6-[(3,4,5-trimethoxybenzoyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid?
(3S,6S,10aS)-5-oxo-6-[(3,4,5-trimethoxybenzoyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid has a molecular weight of 420.46 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,10aS)-5-oxo-6-[(3,4,5-trimethoxybenzoyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid is sourced from PubChem (CID 23571397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).