(8aR,11aS)-1-[[5-(4-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 110201594

IUPAC(8aR,11aS)-1-[[5-(4-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
SMILESCOc1ccc(-c2[nH]ncc2CN2CCCCCNC(=O)[C@@H]3CCC[C@@H]32)cc1
InChIInChI=1S/C22H30N4O2/c1-28-18-10-8-16(9-11-18)21-17(14-24-25-21)15-26-13-4-2-3-12-23-22(27)19-6-5-7-20(19)26/h8-11,14,19-20H,2-7,12-13,15H2,1H3,(H,23,27)(H,24,25)/t19-,20+/m1/s1
InChIKeyGRNFJJBZJIRMSC-UXHICEINSA-N
MW382.51 g/mol
LogP3.36
Rot. Bonds4

About (8aR,11aS)-1-[[5-(4-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-(4-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 110201594) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is (8aR,11aS)-1-[[5-(4-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-(4-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 CID110201594
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name(8aR,11aS)-1-[[5-(4-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
SMILESCOc1ccc(-c2[nH]ncc2CN2CCCCCNC(=O)[C@@H]3CCC[C@@H]32)cc1
InChIInChI=1S/C22H30N4O2/c1-28-18-10-8-16(9-11-18)21-17(14-24-25-21)15-26-13-4-2-3-12-23-22(27)19-6-5-7-20(19)26/h8-11,14,19-20H,2-7,12-13,15H2,1H3,(H,23,27)(H,24,25)/t19-,20+/m1/s1
InChIKeyGRNFJJBZJIRMSC-UXHICEINSA-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-(4-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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Related Compounds

(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
2-[(3-methoxyphenyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611580
2-[(6-methoxy-2-pyridinyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611594
4-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-2-one
CID 146069852
(8aR,11aS)-1-[(2,3-dimethoxyphenyl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 110201577
(3R,4R)-4-(azepan-1-yl)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-ol
CID 45241751
(3aR,6aR)-4-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride
CID 154922342
(1S,11R)-2-(pyridin-3-ylmethyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199309
1-[(2-ethoxyphenyl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 156611878
(8aR,11aS)-1-[(1-methylindol-3-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 110201598
(1S,11R)-2-acetyl-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
CID 146067670
(1S,11R)-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199321

Frequently Asked Questions

What is the IUPAC name of (8aR,11aS)-1-[[5-(4-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-(4-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 110201594) is (8aR,11aS)-1-[[5-(4-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-(4-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-(4-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 COc1ccc(-c2[nH]ncc2CN2CCCCCNC(=O)[C@@H]3CCC[C@@H]32)cc1.
What is the InChIKey of (8aR,11aS)-1-[[5-(4-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 GRNFJJBZJIRMSC-UXHICEINSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-28-18-10-8-16(9-11-18)21-17(14-24-25-21)15-26-13-4-2-3-12-23-22(27)19-6-5-7-20(19)26/h8-11,14,19-20H,2-7,12-13,15H2,1H3,(H,23,27)(H,24,25)/t19-,20+/m1/s1.
What are the key properties of (8aR,11aS)-1-[[5-(4-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-(4-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-(4-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 110201594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).