(8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene;2-acetyl-8-hydroxy-6,7-dihydro-5H-pyrrolizin-3-one;N-propylformamide

C23H36N2O4 — CID 142058801

IUPAC(8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene;2-acetyl-8-hydroxy-6,7-dihydro-5H-pyrrolizin-3-one;N-propylformamide
SMILESC1=C[C@H]2CCCCC2CC1.CC(=O)C1=CC2(O)CCCN2C1=O.CCCNC=O
InChIInChI=1S/C10H16.C9H11NO3.C4H9NO/c1-2-6-10-8-4-3-7-9(10)5-1;1-6(11)7-5-9(13)3-2-4-10(9)8(7)12;1-2-3-5-4-6/h1,5,9-10H,2-4,6-8H2;5,13H,2-4H2,1H3;4H,2-3H2,1H3,(H,5,6)/t9-,10?;;/m0../s1
InChIKeyIGPFAQXYHWQREQ-NSBDLEMJSA-N
MW404.55 g/mol
LogP3.11
Rot. Bonds4

About (8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene;2-acetyl-8-hydroxy-6,7-dihydro-5H-pyrrolizin-3-one;N-propylformamide

(8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene;2-acetyl-8-hydroxy-6,7-dihydro-5H-pyrrolizin-3-one;N-propylformamide (PubChem CID 142058801) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is (8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene;2-acetyl-8-hydroxy-6,7-dihydro-5H-pyrrolizin-3-one;N-propylformamide.

Molecular Properties

Compound Name(8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene;2-acetyl-8-hydroxy-6,7-dihydro-5H-pyrrolizin-3-one;N-propylformamide
PubChem CID142058801
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC Name(8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene;2-acetyl-8-hydroxy-6,7-dihydro-5H-pyrrolizin-3-one;N-propylformamide
SMILESC1=C[C@H]2CCCCC2CC1.CC(=O)C1=CC2(O)CCCN2C1=O.CCCNC=O
InChIInChI=1S/C10H16.C9H11NO3.C4H9NO/c1-2-6-10-8-4-3-7-9(10)5-1;1-6(11)7-5-9(13)3-2-4-10(9)8(7)12;1-2-3-5-4-6/h1,5,9-10H,2-4,6-8H2;5,13H,2-4H2,1H3;4H,2-3H2,1H3,(H,5,6)/t9-,10?;;/m0../s1
InChIKeyIGPFAQXYHWQREQ-NSBDLEMJSA-N
XLogP3.11
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene;2-acetyl-8-hydroxy-6,7-dihydro-5H-pyrrolizin-3-one;N-propylformamide?
The IUPAC name of (8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene;2-acetyl-8-hydroxy-6,7-dihydro-5H-pyrrolizin-3-one;N-propylformamide (CID 142058801) is (8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene;2-acetyl-8-hydroxy-6,7-dihydro-5H-pyrrolizin-3-one;N-propylformamide.
What is the SMILES notation for (8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene;2-acetyl-8-hydroxy-6,7-dihydro-5H-pyrrolizin-3-one;N-propylformamide?
The canonical SMILES for (8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene;2-acetyl-8-hydroxy-6,7-dihydro-5H-pyrrolizin-3-one;N-propylformamide is C1=C[C@H]2CCCCC2CC1.CC(=O)C1=CC2(O)CCCN2C1=O.CCCNC=O.
What is the InChIKey of (8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene;2-acetyl-8-hydroxy-6,7-dihydro-5H-pyrrolizin-3-one;N-propylformamide?
The InChIKey is IGPFAQXYHWQREQ-NSBDLEMJSA-N. The full InChI is InChI=1S/C10H16.C9H11NO3.C4H9NO/c1-2-6-10-8-4-3-7-9(10)5-1;1-6(11)7-5-9(13)3-2-4-10(9)8(7)12;1-2-3-5-4-6/h1,5,9-10H,2-4,6-8H2;5,13H,2-4H2,1H3;4H,2-3H2,1H3,(H,5,6)/t9-,10?;;/m0../s1.
What are the key properties of (8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene;2-acetyl-8-hydroxy-6,7-dihydro-5H-pyrrolizin-3-one;N-propylformamide?
(8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene;2-acetyl-8-hydroxy-6,7-dihydro-5H-pyrrolizin-3-one;N-propylformamide has a molecular weight of 404.55 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene;2-acetyl-8-hydroxy-6,7-dihydro-5H-pyrrolizin-3-one;N-propylformamide is sourced from PubChem (CID 142058801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).