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

C18H30N4O — CID 110201603

IUPAC(8aR,11aS)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
SMILESCCn1ncc(CN2CCCCCNC(=O)[C@@H]3CCC[C@@H]32)c1C
InChIInChI=1S/C18H30N4O/c1-3-22-14(2)15(12-20-22)13-21-11-6-4-5-10-19-18(23)16-8-7-9-17(16)21/h12,16-17H,3-11,13H2,1-2H3,(H,19,23)/t16-,17+/m1/s1
InChIKeyQWYRCEXJFIKONE-SJORKVTESA-N
MW318.46 g/mol
LogP2.48
Rot. Bonds3

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

(8aR,11aS)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one (PubChem CID 110201603) has the molecular formula C18H30N4O and a molecular weight of 318.46 g/mol. Its IUPAC name is (8aR,11aS)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-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-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
PubChem CID110201603
Molecular FormulaC18H30N4O
Molecular Weight318.46 g/mol
Exact Mass318.24
IUPAC Name(8aR,11aS)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
SMILESCCn1ncc(CN2CCCCCNC(=O)[C@@H]3CCC[C@@H]32)c1C
InChIInChI=1S/C18H30N4O/c1-3-22-14(2)15(12-20-22)13-21-11-6-4-5-10-19-18(23)16-8-7-9-17(16)21/h12,16-17H,3-11,13H2,1-2H3,(H,19,23)/t16-,17+/m1/s1
InChIKeyQWYRCEXJFIKONE-SJORKVTESA-N
XLogP2.48
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (8aR,11aS)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-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-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-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-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one (CID 110201603) is (8aR,11aS)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-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-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-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-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one is CCn1ncc(CN2CCCCCNC(=O)[C@@H]3CCC[C@@H]32)c1C.
What is the InChIKey of (8aR,11aS)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one?
The InChIKey is QWYRCEXJFIKONE-SJORKVTESA-N. The full InChI is InChI=1S/C18H30N4O/c1-3-22-14(2)15(12-20-22)13-21-11-6-4-5-10-19-18(23)16-8-7-9-17(16)21/h12,16-17H,3-11,13H2,1-2H3,(H,19,23)/t16-,17+/m1/s1.
What are the key properties of (8aR,11aS)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one?
(8aR,11aS)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one has a molecular weight of 318.46 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,11aS)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one is sourced from PubChem (CID 110201603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).