[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone

C23H35N3O4 — CID 57020133

IUPAC[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(CN2CCN(C(=O)[C@@H]3C[C@@H]4CCCC[C@@H]4N3)CC2)c(OC)c1OC
InChIInChI=1S/C23H35N3O4/c1-28-20-9-8-17(21(29-2)22(20)30-3)15-25-10-12-26(13-11-25)23(27)19-14-16-6-4-5-7-18(16)24-19/h8-9,16,18-19,24H,4-7,10-15H2,1-3H3/t16-,18-,19-/m0/s1
InChIKeyYRADOFILEFJHSS-WDSOQIARSA-N
MW417.55 g/mol
LogP2.28
Rot. Bonds6

About [(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone

[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 57020133) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is [(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
PubChem CID57020133
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Name[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(CN2CCN(C(=O)[C@@H]3C[C@@H]4CCCC[C@@H]4N3)CC2)c(OC)c1OC
InChIInChI=1S/C23H35N3O4/c1-28-20-9-8-17(21(29-2)22(20)30-3)15-25-10-12-26(13-11-25)23(27)19-14-16-6-4-5-7-18(16)24-19/h8-9,16,18-19,24H,4-7,10-15H2,1-3H3/t16-,18-,19-/m0/s1
InChIKeyYRADOFILEFJHSS-WDSOQIARSA-N
XLogP2.28
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-pyrrolidin-2-yl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 57148141
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone;dihydrochloride
CID 119838539
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone
CID 119281947
1-cyclopentyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid
CID 17366796
[(2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone
CID 125146013
1-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperazin-1-yl]-2-methoxyethanone;hydrochloride
CID 119281890
1-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride
CID 119306890
[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 20856460
benzyl (2R)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 56982458
(4-fluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131721
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone
CID 119867026
1-(cycloheptylmethyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 162432629

Frequently Asked Questions

What is the IUPAC name of [(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone (CID 57020133) is [(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone is COc1ccc(CN2CCN(C(=O)[C@@H]3C[C@@H]4CCCC[C@@H]4N3)CC2)c(OC)c1OC.
What is the InChIKey of [(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is YRADOFILEFJHSS-WDSOQIARSA-N. The full InChI is InChI=1S/C23H35N3O4/c1-28-20-9-8-17(21(29-2)22(20)30-3)15-25-10-12-26(13-11-25)23(27)19-14-16-6-4-5-7-18(16)24-19/h8-9,16,18-19,24H,4-7,10-15H2,1-3H3/t16-,18-,19-/m0/s1.
What are the key properties of [(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?
[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 417.55 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 57020133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).