(3aS,9aS)-4-benzyl-3a-methyl-1-prop-2-enoyl-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one

C20H26N2O2 — CID 175656003

IUPAC(3aS,9aS)-4-benzyl-3a-methyl-1-prop-2-enoyl-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one
SMILESC=CC(=O)N1CC[C@@]2(C)[C@@H]1CCCCC(=O)N2Cc1ccccc1
InChIInChI=1S/C20H26N2O2/c1-3-18(23)21-14-13-20(2)17(21)11-7-8-12-19(24)22(20)15-16-9-5-4-6-10-16/h3-6,9-10,17H,1,7-8,11-15H2,2H3/t17-,20-/m0/s1
InChIKeyUQWMFJFNDZMHQT-PXNSSMCTSA-N
MW326.44 g/mol
LogP3.13
Rot. Bonds3

About (3aS,9aS)-4-benzyl-3a-methyl-1-prop-2-enoyl-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one

(3aS,9aS)-4-benzyl-3a-methyl-1-prop-2-enoyl-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one (PubChem CID 175656003) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is (3aS,9aS)-4-benzyl-3a-methyl-1-prop-2-enoyl-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one.

Molecular Properties

Compound Name(3aS,9aS)-4-benzyl-3a-methyl-1-prop-2-enoyl-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one
PubChem CID175656003
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name(3aS,9aS)-4-benzyl-3a-methyl-1-prop-2-enoyl-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one
SMILESC=CC(=O)N1CC[C@@]2(C)[C@@H]1CCCCC(=O)N2Cc1ccccc1
InChIInChI=1S/C20H26N2O2/c1-3-18(23)21-14-13-20(2)17(21)11-7-8-12-19(24)22(20)15-16-9-5-4-6-10-16/h3-6,9-10,17H,1,7-8,11-15H2,2H3/t17-,20-/m0/s1
InChIKeyUQWMFJFNDZMHQT-PXNSSMCTSA-N
XLogP3.13
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,9aS)-4-benzyl-3a-methyl-1-prop-2-enoyl-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The IUPAC name of (3aS,9aS)-4-benzyl-3a-methyl-1-prop-2-enoyl-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one (CID 175656003) is (3aS,9aS)-4-benzyl-3a-methyl-1-prop-2-enoyl-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one.
What is the SMILES notation for (3aS,9aS)-4-benzyl-3a-methyl-1-prop-2-enoyl-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The canonical SMILES for (3aS,9aS)-4-benzyl-3a-methyl-1-prop-2-enoyl-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one is C=CC(=O)N1CC[C@@]2(C)[C@@H]1CCCCC(=O)N2Cc1ccccc1.
What is the InChIKey of (3aS,9aS)-4-benzyl-3a-methyl-1-prop-2-enoyl-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The InChIKey is UQWMFJFNDZMHQT-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-3-18(23)21-14-13-20(2)17(21)11-7-8-12-19(24)22(20)15-16-9-5-4-6-10-16/h3-6,9-10,17H,1,7-8,11-15H2,2H3/t17-,20-/m0/s1.
What are the key properties of (3aS,9aS)-4-benzyl-3a-methyl-1-prop-2-enoyl-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one?
(3aS,9aS)-4-benzyl-3a-methyl-1-prop-2-enoyl-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one has a molecular weight of 326.44 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aS)-4-benzyl-3a-methyl-1-prop-2-enoyl-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one is sourced from PubChem (CID 175656003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).