tert-butyl 4-[1-(2-methyl-8-nitro-1-oxo-3,4-dihydroisoquinolin-5-yl)piperidin-4-yl]piperazine-1-carboxylate

C24H35N5O5 — CID 59849170

IUPACtert-butyl 4-[1-(2-methyl-8-nitro-1-oxo-3,4-dihydroisoquinolin-5-yl)piperidin-4-yl]piperazine-1-carboxylate
SMILESCN1CCc2c(N3CCC(N4CCN(C(=O)OC(C)(C)C)CC4)CC3)ccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C24H35N5O5/c1-24(2,3)34-23(31)28-15-13-26(14-16-28)17-7-11-27(12-8-17)19-5-6-20(29(32)33)21-18(19)9-10-25(4)22(21)30/h5-6,17H,7-16H2,1-4H3
InChIKeySAKMHOIGMRSNTD-UHFFFAOYSA-N
MW473.57 g/mol
LogP2.74
Rot. Bonds3

About tert-butyl 4-[1-(2-methyl-8-nitro-1-oxo-3,4-dihydroisoquinolin-5-yl)piperidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[1-(2-methyl-8-nitro-1-oxo-3,4-dihydroisoquinolin-5-yl)piperidin-4-yl]piperazine-1-carboxylate (PubChem CID 59849170) has the molecular formula C24H35N5O5 and a molecular weight of 473.57 g/mol. Its IUPAC name is tert-butyl 4-[1-(2-methyl-8-nitro-1-oxo-3,4-dihydroisoquinolin-5-yl)piperidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(2-methyl-8-nitro-1-oxo-3,4-dihydroisoquinolin-5-yl)piperidin-4-yl]piperazine-1-carboxylate
PubChem CID59849170
Molecular FormulaC24H35N5O5
Molecular Weight473.57 g/mol
Exact Mass473.26
IUPAC Nametert-butyl 4-[1-(2-methyl-8-nitro-1-oxo-3,4-dihydroisoquinolin-5-yl)piperidin-4-yl]piperazine-1-carboxylate
SMILESCN1CCc2c(N3CCC(N4CCN(C(=O)OC(C)(C)C)CC4)CC3)ccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C24H35N5O5/c1-24(2,3)34-23(31)28-15-13-26(14-16-28)17-7-11-27(12-8-17)19-5-6-20(29(32)33)21-18(19)9-10-25(4)22(21)30/h5-6,17H,7-16H2,1-4H3
InChIKeySAKMHOIGMRSNTD-UHFFFAOYSA-N
XLogP2.74
TPSA99.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[1-(2-methyl-8-nitro-1-oxo-3,4-dihydroisoquinolin-5-yl)piperidin-4-yl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 58071495
tert-butyl 4-[(2-methyl-7-nitro-1-oxo-3H-isoindol-4-yl)oxy]piperidine-1-carboxylate
CID 67037850
tert-butyl 4-[1-(2-acetyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 168874453
tert-butyl 4-[1-[4-nitro-3-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 59452658
tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 66598073
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
tert-butyl 4-[1-(4-cyanophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 139714834
tert-butyl 4-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 139714818
tert-butyl 3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-1-carboxylate
CID 177318456
tert-butyl 4-[1-(2,3,7-trihydroxy-1-benzofuran-4-yl)piperidin-4-yl]piperazine-1-carboxylate
CID 169099840
tert-butyl 5-bromo-8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 138039396
tert-butyl 4-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 23081198

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2-methyl-8-nitro-1-oxo-3,4-dihydroisoquinolin-5-yl)piperidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(2-methyl-8-nitro-1-oxo-3,4-dihydroisoquinolin-5-yl)piperidin-4-yl]piperazine-1-carboxylate (CID 59849170) is tert-butyl 4-[1-(2-methyl-8-nitro-1-oxo-3,4-dihydroisoquinolin-5-yl)piperidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(2-methyl-8-nitro-1-oxo-3,4-dihydroisoquinolin-5-yl)piperidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(2-methyl-8-nitro-1-oxo-3,4-dihydroisoquinolin-5-yl)piperidin-4-yl]piperazine-1-carboxylate is CN1CCc2c(N3CCC(N4CCN(C(=O)OC(C)(C)C)CC4)CC3)ccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of tert-butyl 4-[1-(2-methyl-8-nitro-1-oxo-3,4-dihydroisoquinolin-5-yl)piperidin-4-yl]piperazine-1-carboxylate?
The InChIKey is SAKMHOIGMRSNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O5/c1-24(2,3)34-23(31)28-15-13-26(14-16-28)17-7-11-27(12-8-17)19-5-6-20(29(32)33)21-18(19)9-10-25(4)22(21)30/h5-6,17H,7-16H2,1-4H3.
What are the key properties of tert-butyl 4-[1-(2-methyl-8-nitro-1-oxo-3,4-dihydroisoquinolin-5-yl)piperidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-(2-methyl-8-nitro-1-oxo-3,4-dihydroisoquinolin-5-yl)piperidin-4-yl]piperazine-1-carboxylate has a molecular weight of 473.57 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(2-methyl-8-nitro-1-oxo-3,4-dihydroisoquinolin-5-yl)piperidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 59849170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).