(8aR,11aS)-1-(quinoline-2-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one

C21H25N3O2 — CID 110201542

IUPAC(8aR,11aS)-1-(quinoline-2-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
SMILESO=C1NCCCCCN(C(=O)c2ccc3ccccc3n2)[C@H]2CCC[C@@H]12
InChIInChI=1S/C21H25N3O2/c25-20-16-8-6-10-19(16)24(14-5-1-4-13-22-20)21(26)18-12-11-15-7-2-3-9-17(15)23-18/h2-3,7,9,11-12,16,19H,1,4-6,8,10,13-14H2,(H,22,25)/t16-,19+/m1/s1
InChIKeyCEFMVJKCNXRAEN-APWZRJJASA-N
MW351.45 g/mol
LogP3.15
Rot. Bonds1

About (8aR,11aS)-1-(quinoline-2-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one

(8aR,11aS)-1-(quinoline-2-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one (PubChem CID 110201542) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is (8aR,11aS)-1-(quinoline-2-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one.

Molecular Properties

Compound Name(8aR,11aS)-1-(quinoline-2-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
PubChem CID110201542
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name(8aR,11aS)-1-(quinoline-2-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
SMILESO=C1NCCCCCN(C(=O)c2ccc3ccccc3n2)[C@H]2CCC[C@@H]12
InChIInChI=1S/C21H25N3O2/c25-20-16-8-6-10-19(16)24(14-5-1-4-13-22-20)21(26)18-12-11-15-7-2-3-9-17(15)23-18/h2-3,7,9,11-12,16,19H,1,4-6,8,10,13-14H2,(H,22,25)/t16-,19+/m1/s1
InChIKeyCEFMVJKCNXRAEN-APWZRJJASA-N
XLogP3.15
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8aR,11aS)-1-(quinoline-2-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8aR,11aS)-1-(quinoline-2-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one?
The IUPAC name of (8aR,11aS)-1-(quinoline-2-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one (CID 110201542) is (8aR,11aS)-1-(quinoline-2-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one.
What is the SMILES notation for (8aR,11aS)-1-(quinoline-2-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one?
The canonical SMILES for (8aR,11aS)-1-(quinoline-2-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one is O=C1NCCCCCN(C(=O)c2ccc3ccccc3n2)[C@H]2CCC[C@@H]12.
What is the InChIKey of (8aR,11aS)-1-(quinoline-2-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one?
The InChIKey is CEFMVJKCNXRAEN-APWZRJJASA-N. The full InChI is InChI=1S/C21H25N3O2/c25-20-16-8-6-10-19(16)24(14-5-1-4-13-22-20)21(26)18-12-11-15-7-2-3-9-17(15)23-18/h2-3,7,9,11-12,16,19H,1,4-6,8,10,13-14H2,(H,22,25)/t16-,19+/m1/s1.
What are the key properties of (8aR,11aS)-1-(quinoline-2-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one?
(8aR,11aS)-1-(quinoline-2-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one has a molecular weight of 351.45 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,11aS)-1-(quinoline-2-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one is sourced from PubChem (CID 110201542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).