4-amino-2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one;4-amino-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one;2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitro-3H-isoindol-1-one;2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitro-3H-isoindol-1-one;(4E)-4-hydroperoxyimino-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]isoindol-1-one;4-nitro-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one

C99H118N12O14 — CID 172942804

IUPAC4-amino-2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one;4-amino-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one;2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitro-3H-isoindol-1-one;2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitro-3H-isoindol-1-one;(4E)-4-hydroperoxyimino-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]isoindol-1-one;4-nitro-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one
SMILESCC1(C)[C@@H]2CC[C@]1(C)[C@@H](N1C=C3C(=CC=C/C3=N\OO)C1=O)C2.CC1(C)[C@@H]2CC[C@]1(C)[C@@H](N1Cc3c(N)cccc3C1=O)C2.CC1(C)[C@@H]2CC[C@]1(C)[C@@H](N1Cc3c(cccc3[N+](=O)[O-])C1=O)C2.Nc1cccc2c1CN([C@@H]1C[C@H]3CC[C@@H]1C3)C2=O.O=C1c2cccc([N+](=O)[O-])c2CN1[C@@H]1C[C@H]2CC[C@@H]1C2.O=C1c2cccc([N+](=O)[O-])c2CN1[C@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/2C18H22N2O3.C18H24N2O.2C15H16N2O3.C15H18N2O/c1-17(2)11-7-8-18(17,3)15(9-11)20-10-13-12(16(20)21)5-4-6-14(13)19-23-22;1-17(2)11-7-8-18(17,3)15(9-11)19-10-13-12(16(19)21)5-4-6-14(13)20(22)23;1-17(2)11-7-8-18(17,3)15(9-11)20-10-13-12(16(20)21)5-4-6-14(13)19;2*18-15-11-2-1-3-13(17(19)20)12(11)8-16(15)14-7-9-4-5-10(14)6-9;16-13-3-1-2-11-12(13)8-17(15(11)18)14-7-9-4-5-10(14)6-9/h4-6,10-11,15,22H,7-9H2,1-3H3;4-6,11,15H,7-10H2,1-3H3;4-6,11,15H,7-10,19H2,1-3H3;2*1-3,9-10,14H,4-8H2;1-3,9-10,14H,4-8,16H2/b19-14+;;;;;/t3*11-,15+,18-;9-,10+,14+;9-,10+,14-;9-,10+,14+/m111000/s1
InChIKeyCMBMODBXHPFMSJ-TXLLYLSSSA-N
MW1700.10 g/mol
LogP18.37
Rot. Bonds10

About 4-amino-2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one;4-amino-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one;2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitro-3H-isoindol-1-one;2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitro-3H-isoindol-1-one;(4E)-4-hydroperoxyimino-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]isoindol-1-one;4-nitro-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one

4-amino-2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one;4-amino-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one;2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitro-3H-isoindol-1-one;2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitro-3H-isoindol-1-one;(4E)-4-hydroperoxyimino-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]isoindol-1-one;4-nitro-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one (PubChem CID 172942804) has the molecular formula C99H118N12O14 and a molecular weight of 1700.10 g/mol. Its IUPAC name is 4-amino-2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one;4-amino-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one;2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitro-3H-isoindol-1-one;2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitro-3H-isoindol-1-one;(4E)-4-hydroperoxyimino-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]isoindol-1-one;4-nitro-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name4-amino-2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one;4-amino-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one;2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitro-3H-isoindol-1-one;2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitro-3H-isoindol-1-one;(4E)-4-hydroperoxyimino-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]isoindol-1-one;4-nitro-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one
PubChem CID172942804
Molecular FormulaC99H118N12O14
Molecular Weight1700.10 g/mol
Exact Mass1698.89
IUPAC Name4-amino-2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one;4-amino-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one;2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitro-3H-isoindol-1-one;2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitro-3H-isoindol-1-one;(4E)-4-hydroperoxyimino-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]isoindol-1-one;4-nitro-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one
SMILESCC1(C)[C@@H]2CC[C@]1(C)[C@@H](N1C=C3C(=CC=C/C3=N\OO)C1=O)C2.CC1(C)[C@@H]2CC[C@]1(C)[C@@H](N1Cc3c(N)cccc3C1=O)C2.CC1(C)[C@@H]2CC[C@]1(C)[C@@H](N1Cc3c(cccc3[N+](=O)[O-])C1=O)C2.Nc1cccc2c1CN([C@@H]1C[C@H]3CC[C@@H]1C3)C2=O.O=C1c2cccc([N+](=O)[O-])c2CN1[C@@H]1C[C@H]2CC[C@@H]1C2.O=C1c2cccc([N+](=O)[O-])c2CN1[C@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/2C18H22N2O3.C18H24N2O.2C15H16N2O3.C15H18N2O/c1-17(2)11-7-8-18(17,3)15(9-11)20-10-13-12(16(20)21)5-4-6-14(13)19-23-22;1-17(2)11-7-8-18(17,3)15(9-11)19-10-13-12(16(19)21)5-4-6-14(13)20(22)23;1-17(2)11-7-8-18(17,3)15(9-11)20-10-13-12(16(20)21)5-4-6-14(13)19;2*18-15-11-2-1-3-13(17(19)20)12(11)8-16(15)14-7-9-4-5-10(14)6-9;16-13-3-1-2-11-12(13)8-17(15(11)18)14-7-9-4-5-10(14)6-9/h4-6,10-11,15,22H,7-9H2,1-3H3;4-6,11,15H,7-10H2,1-3H3;4-6,11,15H,7-10,19H2,1-3H3;2*1-3,9-10,14H,4-8H2;1-3,9-10,14H,4-8,16H2/b19-14+;;;;;/t3*11-,15+,18-;9-,10+,14+;9-,10+,14-;9-,10+,14+/m111000/s1
InChIKeyCMBMODBXHPFMSJ-TXLLYLSSSA-N
XLogP18.37
TPSA345.14 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001700.10
LogP ≤ 518.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-amino-2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one;4-amino-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one;2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitro-3H-isoindol-1-one;2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitro-3H-isoindol-1-one;(4E)-4-hydroperoxyimino-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]isoindol-1-one;4-nitro-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one;4-amino-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one;2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitro-3H-isoindol-1-one;2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitro-3H-isoindol-1-one;(4E)-4-hydroperoxyimino-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]isoindol-1-one;4-nitro-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one?
The IUPAC name of 4-amino-2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one;4-amino-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one;2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitro-3H-isoindol-1-one;2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitro-3H-isoindol-1-one;(4E)-4-hydroperoxyimino-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]isoindol-1-one;4-nitro-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one (CID 172942804) is 4-amino-2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one;4-amino-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one;2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitro-3H-isoindol-1-one;2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitro-3H-isoindol-1-one;(4E)-4-hydroperoxyimino-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]isoindol-1-one;4-nitro-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one.
What is the SMILES notation for 4-amino-2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one;4-amino-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one;2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitro-3H-isoindol-1-one;2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitro-3H-isoindol-1-one;(4E)-4-hydroperoxyimino-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]isoindol-1-one;4-nitro-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one?
The canonical SMILES for 4-amino-2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one;4-amino-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one;2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitro-3H-isoindol-1-one;2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitro-3H-isoindol-1-one;(4E)-4-hydroperoxyimino-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]isoindol-1-one;4-nitro-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one is CC1(C)[C@@H]2CC[C@]1(C)[C@@H](N1C=C3C(=CC=C/C3=N\OO)C1=O)C2.CC1(C)[C@@H]2CC[C@]1(C)[C@@H](N1Cc3c(N)cccc3C1=O)C2.CC1(C)[C@@H]2CC[C@]1(C)[C@@H](N1Cc3c(cccc3[N+](=O)[O-])C1=O)C2.Nc1cccc2c1CN([C@@H]1C[C@H]3CC[C@@H]1C3)C2=O.O=C1c2cccc([N+](=O)[O-])c2CN1[C@@H]1C[C@H]2CC[C@@H]1C2.O=C1c2cccc([N+](=O)[O-])c2CN1[C@H]1C[C@H]2CC[C@@H]1C2.
What is the InChIKey of 4-amino-2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one;4-amino-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one;2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitro-3H-isoindol-1-one;2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitro-3H-isoindol-1-one;(4E)-4-hydroperoxyimino-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]isoindol-1-one;4-nitro-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one?
The InChIKey is CMBMODBXHPFMSJ-TXLLYLSSSA-N. The full InChI is InChI=1S/2C18H22N2O3.C18H24N2O.2C15H16N2O3.C15H18N2O/c1-17(2)11-7-8-18(17,3)15(9-11)20-10-13-12(16(20)21)5-4-6-14(13)19-23-22;1-17(2)11-7-8-18(17,3)15(9-11)19-10-13-12(16(19)21)5-4-6-14(13)20(22)23;1-17(2)11-7-8-18(17,3)15(9-11)20-10-13-12(16(20)21)5-4-6-14(13)19;2*18-15-11-2-1-3-13(17(19)20)12(11)8-16(15)14-7-9-4-5-10(14)6-9;16-13-3-1-2-11-12(13)8-17(15(11)18)14-7-9-4-5-10(14)6-9/h4-6,10-11,15,22H,7-9H2,1-3H3;4-6,11,15H,7-10H2,1-3H3;4-6,11,15H,7-10,19H2,1-3H3;2*1-3,9-10,14H,4-8H2;1-3,9-10,14H,4-8,16H2/b19-14+;;;;;/t3*11-,15+,18-;9-,10+,14+;9-,10+,14-;9-,10+,14+/m111000/s1.
What are the key properties of 4-amino-2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one;4-amino-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one;2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitro-3H-isoindol-1-one;2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitro-3H-isoindol-1-one;(4E)-4-hydroperoxyimino-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]isoindol-1-one;4-nitro-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one?
4-amino-2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one;4-amino-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one;2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitro-3H-isoindol-1-one;2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitro-3H-isoindol-1-one;(4E)-4-hydroperoxyimino-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]isoindol-1-one;4-nitro-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one has a molecular weight of 1700.10 g/mol, XLogP of 18.37, 10 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one;4-amino-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one;2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitro-3H-isoindol-1-one;2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitro-3H-isoindol-1-one;(4E)-4-hydroperoxyimino-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]isoindol-1-one;4-nitro-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one is sourced from PubChem (CID 172942804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).