(4-nitrophenyl) N-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-4-yl]methyl]carbamate

C22H20N4O7 — CID 150442180

IUPAC(4-nitrophenyl) N-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-4-yl]methyl]carbamate
SMILESO=C1CCC[C@H](N2Cc3c(CNC(=O)Oc4ccc([N+](=O)[O-])cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C22H20N4O7/c27-19-6-2-5-18(20(28)24-19)25-12-17-13(3-1-4-16(17)21(25)29)11-23-22(30)33-15-9-7-14(8-10-15)26(31)32/h1,3-4,7-10,18H,2,5-6,11-12H2,(H,23,30)(H,24,27,28)/t18-/m0/s1
InChIKeyHLZULZKMDXMPAL-SFHVURJKSA-N
MW452.42 g/mol
LogP2.03
Rot. Bonds5

About (4-nitrophenyl) N-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-4-yl]methyl]carbamate

(4-nitrophenyl) N-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-4-yl]methyl]carbamate (PubChem CID 150442180) has the molecular formula C22H20N4O7 and a molecular weight of 452.42 g/mol. Its IUPAC name is (4-nitrophenyl) N-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-4-yl]methyl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-4-yl]methyl]carbamate
PubChem CID150442180
Molecular FormulaC22H20N4O7
Molecular Weight452.42 g/mol
Exact Mass452.13
IUPAC Name(4-nitrophenyl) N-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-4-yl]methyl]carbamate
SMILESO=C1CCC[C@H](N2Cc3c(CNC(=O)Oc4ccc([N+](=O)[O-])cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C22H20N4O7/c27-19-6-2-5-18(20(28)24-19)25-12-17-13(3-1-4-16(17)21(25)29)11-23-22(30)33-15-9-7-14(8-10-15)26(31)32/h1,3-4,7-10,18H,2,5-6,11-12H2,(H,23,30)(H,24,27,28)/t18-/m0/s1
InChIKeyHLZULZKMDXMPAL-SFHVURJKSA-N
XLogP2.03
TPSA147.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.42
LogP ≤ 52.03
H-Bond Donors ≤ 52
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
methyl [2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methanesulfonate
CID 175543319
3-[7-[[4-(azetidin-3-yloxy)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718423
3-[7-[[[4-(methylamino)cyclohexyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717160
3-[7-[[[(1R,2R)-2-aminocyclopropyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721287
3-[7-[3-[2-[3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 149278520
4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanoic acid
CID 156735808
3-[7-[[[(1S,2R)-2-aminocycloheptyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735377
3-[3-oxo-7-[[[(3S)-piperidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741137
3-[7-[[2-(azetidin-3-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742706
3-[7-[[azetidin-3-yl(cyclobutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726043
3-[7-[[[(1R,6R)-2-azabicyclo[4.1.0]heptan-6-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740787

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-4-yl]methyl]carbamate?
The IUPAC name of (4-nitrophenyl) N-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-4-yl]methyl]carbamate (CID 150442180) is (4-nitrophenyl) N-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-4-yl]methyl]carbamate.
What is the SMILES notation for (4-nitrophenyl) N-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-4-yl]methyl]carbamate?
The canonical SMILES for (4-nitrophenyl) N-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-4-yl]methyl]carbamate is O=C1CCC[C@H](N2Cc3c(CNC(=O)Oc4ccc([N+](=O)[O-])cc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of (4-nitrophenyl) N-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-4-yl]methyl]carbamate?
The InChIKey is HLZULZKMDXMPAL-SFHVURJKSA-N. The full InChI is InChI=1S/C22H20N4O7/c27-19-6-2-5-18(20(28)24-19)25-12-17-13(3-1-4-16(17)21(25)29)11-23-22(30)33-15-9-7-14(8-10-15)26(31)32/h1,3-4,7-10,18H,2,5-6,11-12H2,(H,23,30)(H,24,27,28)/t18-/m0/s1.
What are the key properties of (4-nitrophenyl) N-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-4-yl]methyl]carbamate?
(4-nitrophenyl) N-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-4-yl]methyl]carbamate has a molecular weight of 452.42 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-4-yl]methyl]carbamate is sourced from PubChem (CID 150442180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).