[4-[(3-methoxyphenyl)methyl-methylamino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-pyrazol-5-yl)methanone

C21H28N4O2 — CID 131690076

IUPAC[4-[(3-methoxyphenyl)methyl-methylamino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-pyrazol-5-yl)methanone
SMILESCOc1cccc(CN(C)C2CCCC3CN(C(=O)c4ccn[nH]4)CC32)c1
InChIInChI=1S/C21H28N4O2/c1-24(12-15-5-3-7-17(11-15)27-2)20-8-4-6-16-13-25(14-18(16)20)21(26)19-9-10-22-23-19/h3,5,7,9-11,16,18,20H,4,6,8,12-14H2,1-2H3,(H,22,23)
InChIKeyCIFNSFBCMTYHIH-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.79
Rot. Bonds5

About [4-[(3-methoxyphenyl)methyl-methylamino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-pyrazol-5-yl)methanone

[4-[(3-methoxyphenyl)methyl-methylamino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-pyrazol-5-yl)methanone (PubChem CID 131690076) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is [4-[(3-methoxyphenyl)methyl-methylamino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[(3-methoxyphenyl)methyl-methylamino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-pyrazol-5-yl)methanone
PubChem CID131690076
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name[4-[(3-methoxyphenyl)methyl-methylamino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-pyrazol-5-yl)methanone
SMILESCOc1cccc(CN(C)C2CCCC3CN(C(=O)c4ccn[nH]4)CC32)c1
InChIInChI=1S/C21H28N4O2/c1-24(12-15-5-3-7-17(11-15)27-2)20-8-4-6-16-13-25(14-18(16)20)21(26)19-9-10-22-23-19/h3,5,7,9-11,16,18,20H,4,6,8,12-14H2,1-2H3,(H,22,23)
InChIKeyCIFNSFBCMTYHIH-UHFFFAOYSA-N
XLogP2.79
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-[(3-methoxyphenyl)methyl-methylamino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-pyrazol-5-yl)methanone with MolForge

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Related Compounds

(3aR,7aS)-4-[(3-methoxyphenyl)methyl-methylamino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155839772
[3-[6-[(3-methoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 110249761
N-[(3-methoxyphenyl)methyl]-N-methyl-2-methylsulfonylcyclopentan-1-amine
CID 75386810
N-[(3-methoxyphenyl)methyl]-N-methyltricyclo[5.2.1.02,6]decan-8-amine
CID 72609978
methyl (3S,3aS,6aR)-2-(1H-pyrazole-5-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 129429529
1-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
CID 155983177
2-(aminomethyl)-N-[(3-methoxyphenyl)methyl]-N-methylcyclopentan-1-amine
CID 61419887
2-N-[(3-methoxyphenyl)methyl]-2-N-methylcyclohexane-1,2-diamine
CID 61420564
1-[(3aR,4S,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3-methoxyphenyl)ethanone
CID 110142297
2-[3-[(3-methoxyphenyl)methyl-methylamino]-2-oxoazepan-1-yl]acetic acid
CID 154744659
[(3aR,4R,7aS)-4-[methyl(pyridin-2-ylmethyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridazin-4-ylmethanone
CID 97458255
[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 56813827

Frequently Asked Questions

What is the IUPAC name of [4-[(3-methoxyphenyl)methyl-methylamino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-pyrazol-5-yl)methanone?
The IUPAC name of [4-[(3-methoxyphenyl)methyl-methylamino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-pyrazol-5-yl)methanone (CID 131690076) is [4-[(3-methoxyphenyl)methyl-methylamino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [4-[(3-methoxyphenyl)methyl-methylamino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-pyrazol-5-yl)methanone?
The canonical SMILES for [4-[(3-methoxyphenyl)methyl-methylamino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-pyrazol-5-yl)methanone is COc1cccc(CN(C)C2CCCC3CN(C(=O)c4ccn[nH]4)CC32)c1.
What is the InChIKey of [4-[(3-methoxyphenyl)methyl-methylamino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-pyrazol-5-yl)methanone?
The InChIKey is CIFNSFBCMTYHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-24(12-15-5-3-7-17(11-15)27-2)20-8-4-6-16-13-25(14-18(16)20)21(26)19-9-10-22-23-19/h3,5,7,9-11,16,18,20H,4,6,8,12-14H2,1-2H3,(H,22,23).
What are the key properties of [4-[(3-methoxyphenyl)methyl-methylamino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-pyrazol-5-yl)methanone?
[4-[(3-methoxyphenyl)methyl-methylamino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-pyrazol-5-yl)methanone has a molecular weight of 368.48 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methoxyphenyl)methyl-methylamino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 131690076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).