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

C17H26N4O2 — CID 110201569

IUPAC(8aR,11aS)-1-(2-ethylpyrazole-3-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
SMILESCCn1nccc1C(=O)N1CCCCCNC(=O)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C17H26N4O2/c1-2-21-15(9-11-19-21)17(23)20-12-5-3-4-10-18-16(22)13-7-6-8-14(13)20/h9,11,13-14H,2-8,10,12H2,1H3,(H,18,22)/t13-,14+/m1/s1
InChIKeyRCTTUANMPSWNKW-KGLIPLIRSA-N
MW318.42 g/mol
LogP1.81
Rot. Bonds2

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

(8aR,11aS)-1-(2-ethylpyrazole-3-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one (PubChem CID 110201569) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is (8aR,11aS)-1-(2-ethylpyrazole-3-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-(2-ethylpyrazole-3-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
PubChem CID110201569
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name(8aR,11aS)-1-(2-ethylpyrazole-3-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
SMILESCCn1nccc1C(=O)N1CCCCCNC(=O)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C17H26N4O2/c1-2-21-15(9-11-19-21)17(23)20-12-5-3-4-10-18-16(22)13-7-6-8-14(13)20/h9,11,13-14H,2-8,10,12H2,1H3,(H,18,22)/t13-,14+/m1/s1
InChIKeyRCTTUANMPSWNKW-KGLIPLIRSA-N
XLogP1.81
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (8aR,11aS)-1-(2-ethylpyrazole-3-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-(2-ethylpyrazole-3-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-(2-ethylpyrazole-3-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one (CID 110201569) is (8aR,11aS)-1-(2-ethylpyrazole-3-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-(2-ethylpyrazole-3-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-(2-ethylpyrazole-3-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one is CCn1nccc1C(=O)N1CCCCCNC(=O)[C@@H]2CCC[C@@H]21.
What is the InChIKey of (8aR,11aS)-1-(2-ethylpyrazole-3-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one?
The InChIKey is RCTTUANMPSWNKW-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-2-21-15(9-11-19-21)17(23)20-12-5-3-4-10-18-16(22)13-7-6-8-14(13)20/h9,11,13-14H,2-8,10,12H2,1H3,(H,18,22)/t13-,14+/m1/s1.
What are the key properties of (8aR,11aS)-1-(2-ethylpyrazole-3-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one?
(8aR,11aS)-1-(2-ethylpyrazole-3-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 318.42 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,11aS)-1-(2-ethylpyrazole-3-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 110201569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).