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

C21H28N4O — CID 110201596

IUPAC(8aR,11aS)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
SMILESO=C1NCCCCCN(Cc2cn[nH]c2-c2ccccc2)[C@H]2CCC[C@@H]12
InChIInChI=1S/C21H28N4O/c26-21-18-10-7-11-19(18)25(13-6-2-5-12-22-21)15-17-14-23-24-20(17)16-8-3-1-4-9-16/h1,3-4,8-9,14,18-19H,2,5-7,10-13,15H2,(H,22,26)(H,23,24)/t18-,19+/m1/s1
InChIKeyHJTCXQZPZJCYRQ-MOPGFXCFSA-N
MW352.48 g/mol
LogP3.35
Rot. Bonds3

About (8aR,11aS)-1-[(5-phenyl-1H-pyrazol-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-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one (PubChem CID 110201596) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is (8aR,11aS)-1-[(5-phenyl-1H-pyrazol-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-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
PubChem CID110201596
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name(8aR,11aS)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
SMILESO=C1NCCCCCN(Cc2cn[nH]c2-c2ccccc2)[C@H]2CCC[C@@H]12
InChIInChI=1S/C21H28N4O/c26-21-18-10-7-11-19(18)25(13-6-2-5-12-22-21)15-17-14-23-24-20(17)16-8-3-1-4-9-16/h1,3-4,8-9,14,18-19H,2,5-7,10-13,15H2,(H,22,26)(H,23,24)/t18-,19+/m1/s1
InChIKeyHJTCXQZPZJCYRQ-MOPGFXCFSA-N
XLogP3.35
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (8aR,11aS)-1-[(5-phenyl-1H-pyrazol-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-[(5-phenyl-1H-pyrazol-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-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one (CID 110201596) is (8aR,11aS)-1-[(5-phenyl-1H-pyrazol-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-[(5-phenyl-1H-pyrazol-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-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one is O=C1NCCCCCN(Cc2cn[nH]c2-c2ccccc2)[C@H]2CCC[C@@H]12.
What is the InChIKey of (8aR,11aS)-1-[(5-phenyl-1H-pyrazol-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 HJTCXQZPZJCYRQ-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H28N4O/c26-21-18-10-7-11-19(18)25(13-6-2-5-12-22-21)15-17-14-23-24-20(17)16-8-3-1-4-9-16/h1,3-4,8-9,14,18-19H,2,5-7,10-13,15H2,(H,22,26)(H,23,24)/t18-,19+/m1/s1.
What are the key properties of (8aR,11aS)-1-[(5-phenyl-1H-pyrazol-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-[(5-phenyl-1H-pyrazol-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 352.48 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,11aS)-1-[(5-phenyl-1H-pyrazol-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 110201596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).