acetonitrile;(1S,2R,5E)-cyclooct-5-ene-1,2-diamine;(2,6-dimethylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate;(2,6-dimethylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate

C40H56N6O7 — CID 161222760

IUPACacetonitrile;(1S,2R,5E)-cyclooct-5-ene-1,2-diamine;(2,6-dimethylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate;(2,6-dimethylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate
SMILESCC#N.Cc1cccc(C)c1OC(=O)N[C@@H]1CC/C=C\CC[C@@H]1N.Cc1cccc(C)c1OC(=O)ON1C(=O)CCC1=O.N[C@@H]1CC/C=C\CC[C@@H]1N
InChIInChI=1S/C17H24N2O2.C13H13NO5.C8H16N2.C2H3N/c1-12-8-7-9-13(2)16(12)21-17(20)19-15-11-6-4-3-5-10-14(15)18;1-8-4-3-5-9(2)12(8)18-13(17)19-14-10(15)6-7-11(14)16;9-7-5-3-1-2-4-6-8(7)10;1-2-3/h3-4,7-9,14-15H,5-6,10-11,18H2,1-2H3,(H,19,20);3-5H,6-7H2,1-2H3;1-2,7-8H,3-6,9-10H2;1H3/b4-3-;;2-1-;/t14-,15+;;7-,8+;/m0.../s1
InChIKeyUXSUKWXFMFAXFJ-FLELTRDVSA-N
MW732.92 g/mol
LogP6.40
Rot. Bonds4

About acetonitrile;(1S,2R,5E)-cyclooct-5-ene-1,2-diamine;(2,6-dimethylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate;(2,6-dimethylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate

acetonitrile;(1S,2R,5E)-cyclooct-5-ene-1,2-diamine;(2,6-dimethylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate;(2,6-dimethylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate (PubChem CID 161222760) has the molecular formula C40H56N6O7 and a molecular weight of 732.92 g/mol. Its IUPAC name is acetonitrile;(1S,2R,5E)-cyclooct-5-ene-1,2-diamine;(2,6-dimethylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate;(2,6-dimethylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate.

Molecular Properties

Compound Nameacetonitrile;(1S,2R,5E)-cyclooct-5-ene-1,2-diamine;(2,6-dimethylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate;(2,6-dimethylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate
PubChem CID161222760
Molecular FormulaC40H56N6O7
Molecular Weight732.92 g/mol
Exact Mass732.42
IUPAC Nameacetonitrile;(1S,2R,5E)-cyclooct-5-ene-1,2-diamine;(2,6-dimethylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate;(2,6-dimethylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate
SMILESCC#N.Cc1cccc(C)c1OC(=O)N[C@@H]1CC/C=C\CC[C@@H]1N.Cc1cccc(C)c1OC(=O)ON1C(=O)CCC1=O.N[C@@H]1CC/C=C\CC[C@@H]1N
InChIInChI=1S/C17H24N2O2.C13H13NO5.C8H16N2.C2H3N/c1-12-8-7-9-13(2)16(12)21-17(20)19-15-11-6-4-3-5-10-14(15)18;1-8-4-3-5-9(2)12(8)18-13(17)19-14-10(15)6-7-11(14)16;9-7-5-3-1-2-4-6-8(7)10;1-2-3/h3-4,7-9,14-15H,5-6,10-11,18H2,1-2H3,(H,19,20);3-5H,6-7H2,1-2H3;1-2,7-8H,3-6,9-10H2;1H3/b4-3-;;2-1-;/t14-,15+;;7-,8+;/m0.../s1
InChIKeyUXSUKWXFMFAXFJ-FLELTRDVSA-N
XLogP6.40
TPSA213.09 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.92
LogP ≤ 56.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;(1S,2R,5E)-cyclooct-5-ene-1,2-diamine;(2,6-dimethylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate;(2,6-dimethylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate?
The IUPAC name of acetonitrile;(1S,2R,5E)-cyclooct-5-ene-1,2-diamine;(2,6-dimethylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate;(2,6-dimethylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate (CID 161222760) is acetonitrile;(1S,2R,5E)-cyclooct-5-ene-1,2-diamine;(2,6-dimethylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate;(2,6-dimethylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate.
What is the SMILES notation for acetonitrile;(1S,2R,5E)-cyclooct-5-ene-1,2-diamine;(2,6-dimethylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate;(2,6-dimethylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate?
The canonical SMILES for acetonitrile;(1S,2R,5E)-cyclooct-5-ene-1,2-diamine;(2,6-dimethylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate;(2,6-dimethylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate is CC#N.Cc1cccc(C)c1OC(=O)N[C@@H]1CC/C=C\CC[C@@H]1N.Cc1cccc(C)c1OC(=O)ON1C(=O)CCC1=O.N[C@@H]1CC/C=C\CC[C@@H]1N.
What is the InChIKey of acetonitrile;(1S,2R,5E)-cyclooct-5-ene-1,2-diamine;(2,6-dimethylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate;(2,6-dimethylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate?
The InChIKey is UXSUKWXFMFAXFJ-FLELTRDVSA-N. The full InChI is InChI=1S/C17H24N2O2.C13H13NO5.C8H16N2.C2H3N/c1-12-8-7-9-13(2)16(12)21-17(20)19-15-11-6-4-3-5-10-14(15)18;1-8-4-3-5-9(2)12(8)18-13(17)19-14-10(15)6-7-11(14)16;9-7-5-3-1-2-4-6-8(7)10;1-2-3/h3-4,7-9,14-15H,5-6,10-11,18H2,1-2H3,(H,19,20);3-5H,6-7H2,1-2H3;1-2,7-8H,3-6,9-10H2;1H3/b4-3-;;2-1-;/t14-,15+;;7-,8+;/m0.../s1.
What are the key properties of acetonitrile;(1S,2R,5E)-cyclooct-5-ene-1,2-diamine;(2,6-dimethylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate;(2,6-dimethylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate?
acetonitrile;(1S,2R,5E)-cyclooct-5-ene-1,2-diamine;(2,6-dimethylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate;(2,6-dimethylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate has a molecular weight of 732.92 g/mol, XLogP of 6.40, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;(1S,2R,5E)-cyclooct-5-ene-1,2-diamine;(2,6-dimethylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate;(2,6-dimethylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate is sourced from PubChem (CID 161222760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).