tert-butyl (3R)-1-ethyl-8-methoxy-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate

C27H41N3O6 — CID 23558898

IUPACtert-butyl (3R)-1-ethyl-8-methoxy-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate
SMILESCCN1C(=O)[C@H](C(=O)OC(C)(C)C)CCc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)c(OC)cc21
InChIInChI=1S/C27H41N3O6/c1-9-30-20-17-22(34-8)21(28-12-14-29(15-13-28)25(33)36-27(5,6)7)16-18(20)10-11-19(23(30)31)24(32)35-26(2,3)4/h16-17,19H,9-15H2,1-8H3/t19-/m1/s1
InChIKeyKHESFMYVODETEU-LJQANCHMSA-N
MW503.64 g/mol
LogP4.01
Rot. Bonds4

About tert-butyl (3R)-1-ethyl-8-methoxy-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate

tert-butyl (3R)-1-ethyl-8-methoxy-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate (PubChem CID 23558898) has the molecular formula C27H41N3O6 and a molecular weight of 503.64 g/mol. Its IUPAC name is tert-butyl (3R)-1-ethyl-8-methoxy-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-1-ethyl-8-methoxy-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate
PubChem CID23558898
Molecular FormulaC27H41N3O6
Molecular Weight503.64 g/mol
Exact Mass503.30
IUPAC Nametert-butyl (3R)-1-ethyl-8-methoxy-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate
SMILESCCN1C(=O)[C@H](C(=O)OC(C)(C)C)CCc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)c(OC)cc21
InChIInChI=1S/C27H41N3O6/c1-9-30-20-17-22(34-8)21(28-12-14-29(15-13-28)25(33)36-27(5,6)7)16-18(20)10-11-19(23(30)31)24(32)35-26(2,3)4/h16-17,19H,9-15H2,1-8H3/t19-/m1/s1
InChIKeyKHESFMYVODETEU-LJQANCHMSA-N
XLogP4.01
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.64
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl 4-[2-(4,4-diethylcyclohexyl)-5-methoxy-4-morpholin-4-ylphenyl]piperazine-1-carboxylate
CID 59769456
tert-butyl 4-(2,5-dimethoxyphenyl)piperazine-1-carboxylate
CID 113077843
(2S)-6-methoxy-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 129395920
tert-butyl 5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 177239052
ditert-butyl 8-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepine-1,3-dicarboxylate
CID 10134195
tert-butyl 2-oxo-1-propyl-3,4,6,7,9,10-hexahydropyrido[2,3-h][3]benzazepine-8-carboxylate
CID 58494763
tert-butyl 4-[[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 162754299
tert-butyl 4-[[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 171474596
tert-butyl 4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 9034002
tert-butyl 4-[5-fluoro-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 166461747
tert-butyl 2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4,6,7,9,10-hexahydropyrido[3,2-h][3]benzazepine-8-carboxylate
CID 58495179
tert-butyl 4-[1-(2-acetyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 168874453

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-1-ethyl-8-methoxy-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate?
The IUPAC name of tert-butyl (3R)-1-ethyl-8-methoxy-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate (CID 23558898) is tert-butyl (3R)-1-ethyl-8-methoxy-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate.
What is the SMILES notation for tert-butyl (3R)-1-ethyl-8-methoxy-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate?
The canonical SMILES for tert-butyl (3R)-1-ethyl-8-methoxy-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate is CCN1C(=O)[C@H](C(=O)OC(C)(C)C)CCc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)c(OC)cc21.
What is the InChIKey of tert-butyl (3R)-1-ethyl-8-methoxy-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate?
The InChIKey is KHESFMYVODETEU-LJQANCHMSA-N. The full InChI is InChI=1S/C27H41N3O6/c1-9-30-20-17-22(34-8)21(28-12-14-29(15-13-28)25(33)36-27(5,6)7)16-18(20)10-11-19(23(30)31)24(32)35-26(2,3)4/h16-17,19H,9-15H2,1-8H3/t19-/m1/s1.
What are the key properties of tert-butyl (3R)-1-ethyl-8-methoxy-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate?
tert-butyl (3R)-1-ethyl-8-methoxy-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate has a molecular weight of 503.64 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-1-ethyl-8-methoxy-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate is sourced from PubChem (CID 23558898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).