(1'R,4R,5R,5'S,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-7'-bromo-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,6(10),7-triene]-11'-one

C17H21BrClN9O2 — CID 135622987

IUPAC(1'R,4R,5R,5'S,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-7'-bromo-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,6(10),7-triene]-11'-one
SMILESNC[C@@H]1[C@@H]2CN3C(=O)c4[nH]cc(Br)c4[C@@H]4N=C(N)N[C@@]43[C@@H]2[C@]2(NC(N)=N[C@@H]2O)[C@@H]1Cl
InChIInChI=1S/C17H21BrClN9O2/c18-6-2-23-8-7(6)11-17(27-14(21)24-11)9-5(3-28(17)12(8)29)4(1-20)10(19)16(9)13(30)25-15(22)26-16/h2,4-5,9-11,13,23,30H,1,3,20H2,(H3,21,24,27)(H3,22,25,26)/t4-,5+,9+,10-,11+,13-,16+,17-/m1/s1
InChIKeyAGJCGTPHERGMKD-ZNFRDMKQSA-N
MW498.77 g/mol
LogP-1.69
Rot. Bonds1

About (1'R,4R,5R,5'S,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-7'-bromo-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,6(10),7-triene]-11'-one

(1'R,4R,5R,5'S,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-7'-bromo-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,6(10),7-triene]-11'-one (PubChem CID 135622987) has the molecular formula C17H21BrClN9O2 and a molecular weight of 498.77 g/mol. Its IUPAC name is (1'R,4R,5R,5'S,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-7'-bromo-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,6(10),7-triene]-11'-one.

Molecular Properties

Compound Name(1'R,4R,5R,5'S,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-7'-bromo-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,6(10),7-triene]-11'-one
PubChem CID135622987
Molecular FormulaC17H21BrClN9O2
Molecular Weight498.77 g/mol
Exact Mass497.07
IUPAC Name(1'R,4R,5R,5'S,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-7'-bromo-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,6(10),7-triene]-11'-one
SMILESNC[C@@H]1[C@@H]2CN3C(=O)c4[nH]cc(Br)c4[C@@H]4N=C(N)N[C@@]43[C@@H]2[C@]2(NC(N)=N[C@@H]2O)[C@@H]1Cl
InChIInChI=1S/C17H21BrClN9O2/c18-6-2-23-8-7(6)11-17(27-14(21)24-11)9-5(3-28(17)12(8)29)4(1-20)10(19)16(9)13(30)25-15(22)26-16/h2,4-5,9-11,13,23,30H,1,3,20H2,(H3,21,24,27)(H3,22,25,26)/t4-,5+,9+,10-,11+,13-,16+,17-/m1/s1
InChIKeyAGJCGTPHERGMKD-ZNFRDMKQSA-N
XLogP-1.69
TPSA183.17 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.77
LogP ≤ 5-1.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (1'R,4R,5R,5'S,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-7'-bromo-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,6(10),7-triene]-11'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,4R,5R,5'S,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-7'-bromo-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,6(10),7-triene]-11'-one?
The IUPAC name of (1'R,4R,5R,5'S,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-7'-bromo-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,6(10),7-triene]-11'-one (CID 135622987) is (1'R,4R,5R,5'S,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-7'-bromo-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,6(10),7-triene]-11'-one.
What is the SMILES notation for (1'R,4R,5R,5'S,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-7'-bromo-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,6(10),7-triene]-11'-one?
The canonical SMILES for (1'R,4R,5R,5'S,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-7'-bromo-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,6(10),7-triene]-11'-one is NC[C@@H]1[C@@H]2CN3C(=O)c4[nH]cc(Br)c4[C@@H]4N=C(N)N[C@@]43[C@@H]2[C@]2(NC(N)=N[C@@H]2O)[C@@H]1Cl.
What is the InChIKey of (1'R,4R,5R,5'S,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-7'-bromo-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,6(10),7-triene]-11'-one?
The InChIKey is AGJCGTPHERGMKD-ZNFRDMKQSA-N. The full InChI is InChI=1S/C17H21BrClN9O2/c18-6-2-23-8-7(6)11-17(27-14(21)24-11)9-5(3-28(17)12(8)29)4(1-20)10(19)16(9)13(30)25-15(22)26-16/h2,4-5,9-11,13,23,30H,1,3,20H2,(H3,21,24,27)(H3,22,25,26)/t4-,5+,9+,10-,11+,13-,16+,17-/m1/s1.
What are the key properties of (1'R,4R,5R,5'S,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-7'-bromo-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,6(10),7-triene]-11'-one?
(1'R,4R,5R,5'S,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-7'-bromo-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,6(10),7-triene]-11'-one has a molecular weight of 498.77 g/mol, XLogP of -1.69, 1 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,4R,5R,5'S,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-7'-bromo-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,6(10),7-triene]-11'-one is sourced from PubChem (CID 135622987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).