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

C22H30N4O2 — CID 110201597

IUPAC(8aR,11aS)-1-[[5-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
SMILESCOc1ccccc1-c1[nH]ncc1CN1CCCCCNC(=O)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C22H30N4O2/c1-28-20-11-4-3-8-18(20)21-16(14-24-25-21)15-26-13-6-2-5-12-23-22(27)17-9-7-10-19(17)26/h3-4,8,11,14,17,19H,2,5-7,9-10,12-13,15H2,1H3,(H,23,27)(H,24,25)/t17-,19+/m1/s1
InChIKeyIMRIHSYYCYDEFJ-MJGOQNOKSA-N
MW382.51 g/mol
LogP3.36
Rot. Bonds4

About (8aR,11aS)-1-[[5-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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 110201597) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is (8aR,11aS)-1-[[5-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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 CID110201597
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name(8aR,11aS)-1-[[5-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
SMILESCOc1ccccc1-c1[nH]ncc1CN1CCCCCNC(=O)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C22H30N4O2/c1-28-20-11-4-3-8-18(20)21-16(14-24-25-21)15-26-13-6-2-5-12-23-22(27)17-9-7-10-19(17)26/h3-4,8,11,14,17,19H,2,5-7,9-10,12-13,15H2,1H3,(H,23,27)(H,24,25)/t17-,19+/m1/s1
InChIKeyIMRIHSYYCYDEFJ-MJGOQNOKSA-N
XLogP3.36
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (8aR,11aS)-1-[[5-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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 110201597) is (8aR,11aS)-1-[[5-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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 COc1ccccc1-c1[nH]ncc1CN1CCCCCNC(=O)[C@@H]2CCC[C@@H]21.
What is the InChIKey of (8aR,11aS)-1-[[5-(2-methoxyphenyl)-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 IMRIHSYYCYDEFJ-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-28-20-11-4-3-8-18(20)21-16(14-24-25-21)15-26-13-6-2-5-12-23-22(27)17-9-7-10-19(17)26/h3-4,8,11,14,17,19H,2,5-7,9-10,12-13,15H2,1H3,(H,23,27)(H,24,25)/t17-,19+/m1/s1.
What are the key properties of (8aR,11aS)-1-[[5-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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 382.51 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,11aS)-1-[[5-(2-methoxyphenyl)-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 110201597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).