benzyl (1S,5R)-1,5-dimethyl-8-piperazin-1-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate

C24H31N3O2 — CID 138464741

IUPACbenzyl (1S,5R)-1,5-dimethyl-8-piperazin-1-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
SMILESC[C@@H]1CCN(C(=O)OCc2ccccc2)[C@@H](C)c2cc(N3CCNCC3)ccc21
InChIInChI=1S/C24H31N3O2/c1-18-10-13-27(24(28)29-17-20-6-4-3-5-7-20)19(2)23-16-21(8-9-22(18)23)26-14-11-25-12-15-26/h3-9,16,18-19,25H,10-15,17H2,1-2H3/t18-,19+/m1/s1
InChIKeyGYDAFQDMFHNQLY-MOPGFXCFSA-N
MW393.53 g/mol
LogP4.30
Rot. Bonds3

About benzyl (1S,5R)-1,5-dimethyl-8-piperazin-1-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate

benzyl (1S,5R)-1,5-dimethyl-8-piperazin-1-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate (PubChem CID 138464741) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is benzyl (1S,5R)-1,5-dimethyl-8-piperazin-1-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,5R)-1,5-dimethyl-8-piperazin-1-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
PubChem CID138464741
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Namebenzyl (1S,5R)-1,5-dimethyl-8-piperazin-1-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
SMILESC[C@@H]1CCN(C(=O)OCc2ccccc2)[C@@H](C)c2cc(N3CCNCC3)ccc21
InChIInChI=1S/C24H31N3O2/c1-18-10-13-27(24(28)29-17-20-6-4-3-5-7-20)19(2)23-16-21(8-9-22(18)23)26-14-11-25-12-15-26/h3-9,16,18-19,25H,10-15,17H2,1-2H3/t18-,19+/m1/s1
InChIKeyGYDAFQDMFHNQLY-MOPGFXCFSA-N
XLogP4.30
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl (1S,5R)-1,5-dimethyl-8-piperazin-1-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate with MolForge

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Related Compounds

benzyl (1R,8R)-5-morpholin-4-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
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benzyl (2R)-2-methyl-3-oxopiperazine-1-carboxylate
CID 72699156
benzyl (2S)-2-methyl-3-oxopiperazine-1-carboxylate
CID 54227046
benzyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-methyl-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate
CID 155769118
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CID 11154253
benzyl 2-(2-piperazin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate
CID 102541660
benzyl 2-(2-piperazin-1-yl-3-pyridinyl)piperidine-1-carboxylate
CID 102541678
benzyl 5-hydroxy-2-methylazepane-1-carboxylate
CID 166141672
benzyl (1R,8S)-5-(4-cyclobutylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 177370934
benzyl (1R)-5-(4-cyclohexylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 129067811
dibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride
CID 18346184
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,5R)-1,5-dimethyl-8-piperazin-1-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?
The IUPAC name of benzyl (1S,5R)-1,5-dimethyl-8-piperazin-1-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate (CID 138464741) is benzyl (1S,5R)-1,5-dimethyl-8-piperazin-1-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate.
What is the SMILES notation for benzyl (1S,5R)-1,5-dimethyl-8-piperazin-1-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?
The canonical SMILES for benzyl (1S,5R)-1,5-dimethyl-8-piperazin-1-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate is C[C@@H]1CCN(C(=O)OCc2ccccc2)[C@@H](C)c2cc(N3CCNCC3)ccc21.
What is the InChIKey of benzyl (1S,5R)-1,5-dimethyl-8-piperazin-1-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?
The InChIKey is GYDAFQDMFHNQLY-MOPGFXCFSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-18-10-13-27(24(28)29-17-20-6-4-3-5-7-20)19(2)23-16-21(8-9-22(18)23)26-14-11-25-12-15-26/h3-9,16,18-19,25H,10-15,17H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of benzyl (1S,5R)-1,5-dimethyl-8-piperazin-1-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?
benzyl (1S,5R)-1,5-dimethyl-8-piperazin-1-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate has a molecular weight of 393.53 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,5R)-1,5-dimethyl-8-piperazin-1-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate is sourced from PubChem (CID 138464741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).