[4-(2-methoxyethyl)piperazin-1-yl]-[(9S,11S)-3-methyl-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]methanone

C24H36N4O2 — CID 51138004

IUPAC[4-(2-methoxyethyl)piperazin-1-yl]-[(9S,11S)-3-methyl-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]methanone
SMILESCOCCN1CCN(C(=O)[C@@H]2Cc3cn(C)c4cccc(c34)[C@H](CC(C)C)N2)CC1
InChIInChI=1S/C24H36N4O2/c1-17(2)14-20-19-6-5-7-22-23(19)18(16-26(22)3)15-21(25-20)24(29)28-10-8-27(9-11-28)12-13-30-4/h5-7,16-17,20-21,25H,8-15H2,1-4H3/t20-,21-/m0/s1
InChIKeyLFTIXJNMPRZMCI-SFTDATJTSA-N
MW412.58 g/mol
LogP2.57
Rot. Bonds6

About [4-(2-methoxyethyl)piperazin-1-yl]-[(9S,11S)-3-methyl-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]methanone

[4-(2-methoxyethyl)piperazin-1-yl]-[(9S,11S)-3-methyl-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]methanone (PubChem CID 51138004) has the molecular formula C24H36N4O2 and a molecular weight of 412.58 g/mol. Its IUPAC name is [4-(2-methoxyethyl)piperazin-1-yl]-[(9S,11S)-3-methyl-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]methanone.

Molecular Properties

Compound Name[4-(2-methoxyethyl)piperazin-1-yl]-[(9S,11S)-3-methyl-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]methanone
PubChem CID51138004
Molecular FormulaC24H36N4O2
Molecular Weight412.58 g/mol
Exact Mass412.28
IUPAC Name[4-(2-methoxyethyl)piperazin-1-yl]-[(9S,11S)-3-methyl-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]methanone
SMILESCOCCN1CCN(C(=O)[C@@H]2Cc3cn(C)c4cccc(c34)[C@H](CC(C)C)N2)CC1
InChIInChI=1S/C24H36N4O2/c1-17(2)14-20-19-6-5-7-22-23(19)18(16-26(22)3)15-21(25-20)24(29)28-10-8-27(9-11-28)12-13-30-4/h5-7,16-17,20-21,25H,8-15H2,1-4H3/t20-,21-/m0/s1
InChIKeyLFTIXJNMPRZMCI-SFTDATJTSA-N
XLogP2.57
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyethyl)piperazin-1-yl]-[(9S,11S)-3-methyl-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]methanone?
The IUPAC name of [4-(2-methoxyethyl)piperazin-1-yl]-[(9S,11S)-3-methyl-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]methanone (CID 51138004) is [4-(2-methoxyethyl)piperazin-1-yl]-[(9S,11S)-3-methyl-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]methanone.
What is the SMILES notation for [4-(2-methoxyethyl)piperazin-1-yl]-[(9S,11S)-3-methyl-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]methanone?
The canonical SMILES for [4-(2-methoxyethyl)piperazin-1-yl]-[(9S,11S)-3-methyl-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]methanone is COCCN1CCN(C(=O)[C@@H]2Cc3cn(C)c4cccc(c34)[C@H](CC(C)C)N2)CC1.
What is the InChIKey of [4-(2-methoxyethyl)piperazin-1-yl]-[(9S,11S)-3-methyl-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]methanone?
The InChIKey is LFTIXJNMPRZMCI-SFTDATJTSA-N. The full InChI is InChI=1S/C24H36N4O2/c1-17(2)14-20-19-6-5-7-22-23(19)18(16-26(22)3)15-21(25-20)24(29)28-10-8-27(9-11-28)12-13-30-4/h5-7,16-17,20-21,25H,8-15H2,1-4H3/t20-,21-/m0/s1.
What are the key properties of [4-(2-methoxyethyl)piperazin-1-yl]-[(9S,11S)-3-methyl-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]methanone?
[4-(2-methoxyethyl)piperazin-1-yl]-[(9S,11S)-3-methyl-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]methanone has a molecular weight of 412.58 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyethyl)piperazin-1-yl]-[(9S,11S)-3-methyl-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]methanone is sourced from PubChem (CID 51138004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).